N-methyl-N-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide

• ChemBase编号: 335960
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(N(CCNc1nc(nc2c1CCNC2)c1ccccc1)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c1-22(25(2,23)24)11-10-19-17-14-8-9-18-12-15(14)20-16(21-17)13-6-4-3-5-7-13/h3-7,18H,8-12H2,1-2H3,(H,19,20,21)
• InChIKey: HIQSKQMMNRSKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide
• IUPAC传统名: N-methyl-N-[2-({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)ethyl]methanesulfonamide
• 别名: N-methyl-N-{2-[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.456104
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.317839
• LogD (pH = 7.4): 0.43771917
• Log P: 1.2387726
• 摩尔折射率: 110.5674 cm^3
• 极化性: 38.86718 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.25
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5