10-Propargyl-5,8-Dideazafolic Acid
Thuốc Gốc
Small Molecule
CTHH: C24H23N5O6
PTK: 477.4693
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
477.4693
Monoisotopic mass
477.164833493
InChI
InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
InChI Key
InChIKey=LTKHPMDRMUCUEB-IBGZPJMESA-N
IUPAC Name
(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioic acid
Traditional IUPAC Name
(2S)-2-[(4-{[(2-amino-4-oxo-1H-quinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioic acid
SMILES
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(C=C1)N(CC#C)CC1=CC=C2NC(N)=NC(=O)C2=C1)C(O)=O
Độ hòa tan
2.04e-02 g/l
logP
1.02
logS
-4.4
pKa (strongest acidic)
3.24
pKa (Strongest Basic)
1.02
PSA
174.42 Å2
Refractivity
127.72 m3·mol-1
Polarizability
48.8 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
10
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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