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

• ChemBase编号: 650481
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCc2nccnc2)CC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2NCCc1cnccn1
• InChI: InChI=1S/C19H19N7O/c27-19(14-2-1-5-20-10-14)26-9-4-16-17(12-26)24-13-25-18(16)23-6-3-15-11-21-7-8-22-15/h1-2,5,7-8,10-11,13H,3-4,6,9,12H2,(H,23,24,25)
• InChIKey: RIGWVIQWZMCXJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.657604
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.3778973
• LogD (pH = 7.4): -0.3496318
• Log P: -0.34926248
• 摩尔折射率: 101.8205 cm^3
• 极化性: 37.423058 Å^3
• 极化表面积: 96.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.36
• 极化表面积: 96.79 Å^2
• 可自由旋转的化学键: 5