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

• ChemBase编号: 740095
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: n1c(c2c(nc1N(C)C)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)N(C)C
• InChI: InChI=1S/C16H21N7O3/c1-21(2)13-9-5-6-23(8-11(9)17-15(20-13)22(3)4)14(25)10-7-12(24)19-16(26)18-10/h7H,5-6,8H2,1-4H3,(H2,18,19,24,26)
• InChIKey: OIEGZLCZRHUNBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8135605
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.7224721
• LogD (pH = 7.4): -0.20584126
• Log P: -0.17560056
• 摩尔折射率: 98.0712 cm^3
• 极化性: 34.95769 Å^3
• 极化表面积: 110.77 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.22
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 3