N4-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 473009
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1n(c2c(c1CNc1nc(nc3c1CCNC3)N)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNc1nc(N)nc3c1CCNC3)nn2C
• InChI: InChI=1S/C17H21N7/c1-10-3-4-15-12(7-10)14(23-24(15)2)9-20-16-11-5-6-19-8-13(11)21-17(18)22-16/h3-4,7,19H,5-6,8-9H2,1-2H3,(H3,18,20,21,22)
• InChIKey: NNIHJJAOHZCGSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1,5-dimethylindazol-3-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~4~-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.258167
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.93045014
• LogD (pH = 7.4): 0.79719216
• Log P: 1.4126447
• 摩尔折射率: 108.2741 cm^3
• 极化性: 36.32559 Å^3
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.55
• LOG S: -1.87
• 极化表面积: 93.68 Å^2
• 可自由旋转的化学键: 3