2-phenyl-7-(pyrrolidine-1-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 538598
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)c2ccccc2)CC1)N1CCCC1
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)S(=O)(=O)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C17H20N4O3S/c22-17-14-8-11-21(25(23,24)20-9-4-5-10-20)12-15(14)18-16(19-17)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,18,19,22)
• InChIKey: MRHWRCFSBYWQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-7-(pyrrolidine-1-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-phenyl-7-(pyrrolidine-1-sulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-phenyl-7-(pyrrolidin-1-ylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.005578
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24992275
• LogD (pH = 7.4): 0.24063373
• Log P: 0.25004572
• 摩尔折射率: 95.7166 cm^3
• 极化性: 36.949757 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.25
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1