5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Thuốc Gốc
Small Molecule
CTHH: C22H22N4O
PTK: 358.4363
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
358.4363
Monoisotopic mass
358.179361346
InChI
InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
InChI Key
InChIKey=JPENSYBRTSIYGO-AWEZNQCLSA-N
IUPAC Name
5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Traditional IUPAC Name
5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
SMILES
[H][C@](C)(C#CC1=C(C)N=C(N)N=C1N)C1=CC(OC)=CC(=C1)C1=CC=CC=C1
Độ hòa tan
3.85e-03 g/l
logP
4.14
logS
-5
pKa (strongest acidic)
17.61
pKa (Strongest Basic)
7.29
PSA
87.05 Å2
Refractivity
108.49 m3·mol-1
Polarizability
40.69 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
5
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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