7-[(3,5-dichlorophenyl)methanesulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 688318
• 分子式: C14H13Cl2N3O3S
• 平均质量: 374.24232
• 单一同位素质量: 373.00546765
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]cn2)CC1)Cc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)CS(=O)(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C14H13Cl2N3O3S/c15-10-3-9(4-11(16)5-10)7-23(21,22)19-2-1-12-13(6-19)17-8-18-14(12)20/h3-5,8H,1-2,6-7H2,(H,17,18,20)
• InChIKey: HJFTVCKANHUHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,5-dichlorophenyl)methanesulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(3,5-dichlorophenyl)methanesulfonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3,5-dichlorobenzyl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.364626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0347755
• LogD (pH = 7.4): 1.03068
• Log P: 1.034829
• 摩尔折射率: 88.7925 cm^3
• 极化性: 34.510345 Å^3
• 极化表面积: 78.84 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: 2.18
• LOG S: -3.79
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 2