4-(4-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide

• ChemBase编号: 586417
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(nc(nc2c1CCNC2)c1ccc(C(=O)N)cc1)N[C@H](c1ncccc1C)C
• Canonical SMILES: C[C@@H](c1ncccc1C)Nc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C22H24N6O/c1-13-4-3-10-25-19(13)14(2)26-22-17-9-11-24-12-18(17)27-21(28-22)16-7-5-15(6-8-16)20(23)29/h3-8,10,14,24H,9,11-12H2,1-2H3,(H2,23,29)(H,26,27,28)/t14-/m0/s1
• InChIKey: CDENFEPYYGNRNI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• IUPAC传统名: 4-(4-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
• 别名: 4-(4-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.997619
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.1876229
• LogD (pH = 7.4): 1.9522457
• Log P: 2.7492328
• 摩尔折射率: 125.2231 cm^3
• 极化性: 43.16361 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: 0.68
• LOG S: -1.31
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5