N-{1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}methanesulfonamide

• ChemBase编号: 432695
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: c12c(nc(nc1CN(C(=O)C(NS(=O)(=O)C)C)CC2)C)N(C)C
• Canonical SMILES: O=C(C(NS(=O)(=O)C)C)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C14H23N5O3S/c1-9(17-23(5,21)22)14(20)19-7-6-11-12(8-19)15-10(2)16-13(11)18(3)4/h9,17H,6-8H2,1-5H3
• InChIKey: AUOXRKPJMAPHAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}methanesulfonamide
• IUPAC传统名: N-{1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-1-oxopropan-2-yl}methanesulfonamide
• 别名: N-{2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-1-methyl-2-oxoethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.133331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2540966
• LogD (pH = 7.4): -0.06315637
• Log P: -0.05933784
• 摩尔折射率: 88.5885 cm^3
• 极化性: 33.89169 Å^3
• 极化表面积: 95.5 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: 1
• Log P: -0.37
• LOG S: -2.68
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3