N-methyl-N-(pyrazin-2-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 651806
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n1c(c2c(nc1c1ccncc1)CNCC2)N(Cc1nccnc1)C
• Canonical SMILES: CN(c1nc(nc2c1CCNC2)c1ccncc1)Cc1cnccn1
• InChI: InChI=1S/C18H19N7/c1-25(12-14-10-21-8-9-22-14)18-15-4-7-20-11-16(15)23-17(24-18)13-2-5-19-6-3-13/h2-3,5-6,8-10,20H,4,7,11-12H2,1H3
• InChIKey: ZKGVMVLYYMUNQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyrazin-2-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-(pyrazin-2-ylmethyl)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-N-(pyrazin-2-ylmethyl)-2-pyridin-4-yl-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: 1
• LogD (pH = 5.5): -1.4254646
• LogD (pH = 7.4): 0.3324694
• Log P: 1.1255146
• 摩尔折射率: 106.5306 cm^3
• 极化性: 36.775444 Å^3
• 极化表面积: 79.72 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: 6
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.71
• 极化表面积: 79.72 Å^2
• 可自由旋转的化学键: 4