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

• ChemBase编号: 752197
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCc1cc(c(nc1)C)C
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc(NCc2cnc(c(c2)C)C)c2c(n1)CNCC2
• InChI: InChI=1S/C22H24N6O/c1-13-9-15(10-25-14(13)2)11-26-22-18-7-8-24-12-19(18)27-21(28-22)17-5-3-16(4-6-17)20(23)29/h3-6,9-10,24H,7-8,11-12H2,1-2H3,(H2,23,29)(H,26,27,28)
• InChIKey: LNSTTXVVUJOQLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997919
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8399017
• LogD (pH = 7.4): 1.4534637
• Log P: 2.266354
• 摩尔折射率: 125.8429 cm^3
• 极化性: 43.085773 Å^3
• 极化表面积: 105.82 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: 5
• 质子供体: 3
• Log P: 0.79
• LOG S: -1.41
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5