1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 523391
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C1(C(=O)N2Cc3c(c(nc(n3)c3ccncc3)N(C)C)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H22N6O2/c1-24(2)16-13-5-10-25(18(27)19(6-7-19)17(20)26)11-14(13)22-15(23-16)12-3-8-21-9-4-12/h3-4,8-9H,5-7,10-11H2,1-2H3,(H2,20,26)
• InChIKey: GJWSCWMRNAAIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[4-(dimethylamino)-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[4-(dimethylamino)-2-pyridin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.315441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.098026
• LogD (pH = 7.4): 1.1254568
• Log P: 1.1258172
• 摩尔折射率: 111.7595 cm^3
• 极化性: 38.43969 Å^3
• 极化表面积: 105.31 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.46
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 4