METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE
Thuốc Gốc
Small Molecule
CTHH: C22H26N8O3
PTK: 450.4936
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
450.4936
Monoisotopic mass
450.212786738
InChI
InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
InChI Key
InChIKey=UKCFUFHREWUXJJ-UHFFFAOYSA-N
IUPAC Name
methyl 1-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]piperidine-4-carboxylate
Traditional IUPAC Name
methyl 1-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)carbonyl]piperidine-4-carboxylate
SMILES
COC(=O)C1CCN(CC1)C(=O)C1=CC=C(C=C1)N(C)CC1=NC2=C(N)N=C(N)N=C2N=C1
Độ hòa tan
2.42e-01 g/l
logP
0.75
logS
-3.3
pKa (strongest acidic)
15.87
pKa (Strongest Basic)
3
PSA
153.45 Å2
Refractivity
125.89 m3·mol-1
Polarizability
47.89 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
9
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
4
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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