2-(dimethylamino)-7-(ethanesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 827735
• 分子式: C11H18N4O3S
• 平均质量: 286.35062
• 单一同位素质量: 286.10996146
• SMILES: c1([nH]c(=O)c2c(n1)CN(S(=O)(=O)CC)CC2)N(C)C
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C11H18N4O3S/c1-4-19(17,18)15-6-5-8-9(7-15)12-11(14(2)3)13-10(8)16/h4-7H2,1-3H3,(H,12,13,16)
• InChIKey: UQVBPNJTBGKLJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(ethanesulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(ethanesulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-(ethylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.005904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2752745
• LogD (pH = 7.4): -1.2391498
• Log P: -1.2290201
• 摩尔折射率: 72.6775 cm^3
• 极化性: 27.78237 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.79
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2