N-cyclohexyl-4-oxo-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide

• ChemBase编号: 331763
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)NC1CCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)NC1CCCCC1
• InChI: InChI=1S/C19H23N5O2/c25-18-15-8-11-24(19(26)21-14-4-2-1-3-5-14)12-16(15)22-17(23-18)13-6-9-20-10-7-13/h6-7,9-10,14H,1-5,8,11-12H2,(H,21,26)(H,22,23,25)
• InChIKey: HKKFYDWRYRNPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-oxo-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• IUPAC传统名: N-cyclohexyl-4-oxo-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxamide
• 别名: N-cyclohexyl-4-oxo-2-pyridin-4-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8247115
• LogD (pH = 7.4): 0.8199218
• Log P: 0.8296403
• 摩尔折射率: 98.4372 cm^3
• 极化性: 37.070473 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -3.76
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 2