N-[1-(1H-imidazol-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 781816
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(NC(c3ncc[nH]3)C)ncn2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NC(c1ncc[nH]1)C
• InChI: InChI=1S/C18H19N7O/c1-12(16-20-6-7-21-16)24-17-14-4-8-25(10-15(14)22-11-23-17)18(26)13-3-2-5-19-9-13/h2-3,5-7,9,11-12H,4,8,10H2,1H3,(H,20,21)(H,22,23,24)
• InChIKey: VTGRTMWSRDFIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[1-(1H-imidazol-2-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[1-(1H-imidazol-2-yl)ethyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.540692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3296426
• LogD (pH = 7.4): 0.26928347
• Log P: 0.29105842
• 摩尔折射率: 98.7328 cm^3
• 极化性: 36.107685 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.15
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4