7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 325108
• 分子式: C17H17N3O4S
• 平均质量: 359.39958
• 单一同位素质量: 359.09397704
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2Cc3c(c(=O)[nH]cn3)CC2)CC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C17H17N3O4S/c21-15-13-6-9-20(10-14(13)18-11-19-15)16(22)17(7-8-17)25(23,24)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,18,19,21)
• InChIKey: UTDGXTFGSRWXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[1-(benzenesulfonyl)cyclopropanecarbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12014508
• LogD (pH = 7.4): 0.1160564
• Log P: 0.12020128
• 摩尔折射率: 91.35 cm^3
• 极化性: 35.51119 Å^3
• 极化表面积: 95.91 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: -0.41
• LOG S: -2.78
• 极化表面积: 100.2 Å^2
• 可自由旋转的化学键: 3