N,N-dimethyl-7-(pyrazine-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 549110
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1nccnc1)CC2)N(C)C
• Canonical SMILES: CN(c1nc(nc2c1CCN(C2)C(=O)c1cnccn1)c1ccncc1)C
• InChI: InChI=1S/C19H19N7O/c1-25(2)18-14-5-10-26(19(27)15-11-21-8-9-22-15)12-16(14)23-17(24-18)13-3-6-20-7-4-13/h3-4,6-9,11H,5,10,12H2,1-2H3
• InChIKey: LYGDVXFNRSHXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-7-(pyrazine-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-7-(pyrazine-2-carbonyl)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N,N-dimethyl-7-(2-pyrazinylcarbonyl)-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.050595
• LogD (pH = 7.4): 1.0779787
• Log P: 1.0783385
• 摩尔折射率: 112.3046 cm^3
• 极化性: 38.176075 Å^3
• 极化表面积: 88.0 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: 6
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.9
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3