4-(4-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 609026
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H23N7O/c1-12-9-13(2)26-18(25-12)11-24-21-16-7-8-23-10-17(16)27-20(28-21)15-5-3-14(4-6-15)19(22)29/h3-6,9,23H,7-8,10-11H2,1-2H3,(H2,22,29)(H,24,27,28)
• InChIKey: FJQSBCGFFDUSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{[(4,6-dimethylpyrimidin-2-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.997175
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.8066773
• LogD (pH = 7.4): 0.9487069
• Log P: 1.7458944
• 摩尔折射率: 123.7251 cm^3
• 极化性: 42.193645 Å^3
• 极化表面积: 118.71 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: 3
• Log P: 0.18
• LOG S: -3.5
• 极化表面积: 118.71 Å^2
• 可自由旋转的化学键: 5