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

• ChemBase编号: 523276
• 分子式: C19H19N7O3
• 平均质量: 393.39926
• 单一同位素质量: 393.1549375
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)CC2)N(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccncc1
• InChI: InChI=1S/C19H19N7O3/c1-25(2)17-12-5-8-26(18(28)13-9-15(27)23-19(29)22-13)10-14(12)21-16(24-17)11-3-6-20-7-4-11/h3-4,6-7,9H,5,8,10H2,1-2H3,(H2,22,23,27,29)
• InChIKey: SOKLDQAYCGYJTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.81302
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5497124
• LogD (pH = 7.4): 0.56104344
• Log P: 0.57772315
• 摩尔折射率: 116.9508 cm^3
• 极化性: 39.449512 Å^3
• 极化表面积: 120.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.76
• 极化表面积: 127.94 Å^2
• 可自由旋转的化学键: 3