2-phenyl-7-phenylmethanesulfonyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 642705
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)c2ccccc2)CC1)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)S(=O)(=O)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3S/c24-20-17-11-12-23(27(25,26)14-15-7-3-1-4-8-15)13-18(17)21-19(22-20)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,21,22,24)
• InChIKey: WCGYVZIEBPGMCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.005596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7294906
• LogD (pH = 7.4): 1.7202013
• Log P: 1.7296128
• 摩尔折射率: 104.3439 cm^3
• 极化性: 40.191017 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.83
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3