7-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 500594
• 分子式: C14H20N6O3S
• 平均质量: 352.412
• 单一同位素质量: 352.13175953
• SMILES: c1(S(=O)(=O)N2Cc3c(c(=O)[nH]c(n3)N(C)C)CC2)nc(n(c1)C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(=O)[nH]1)S(=O)(=O)c1cn(c(n1)C)C)C
• InChI: InChI=1S/C14H20N6O3S/c1-9-15-12(8-19(9)4)24(22,23)20-6-5-10-11(7-20)16-14(18(2)3)17-13(10)21/h8H,5-7H2,1-4H3,(H,16,17,21)
• InChIKey: RPUGDRNBICYTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-2-(dimethylamino)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(1,2-dimethylimidazol-4-ylsulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

Provided by Chembridge

• LOG S: -2.46
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: -0.72

JChem

• 摩尔折射率: 90.5598 cm^3
• 极化性: 34.034096 Å^3
• 极化表面积: 99.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.0057535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.82732886
• LogD (pH = 7.4): -0.8105678
• Log P: -0.8007629