7-[(2,5-dimethylthiophen-3-yl)sulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 583887
• 分子式: C13H15N3O3S2
• 平均质量: 325.4065
• 单一同位素质量: 325.05548336
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCc2c(C1)nc[nH]c2=O)C
• InChI: InChI=1S/C13H15N3O3S2/c1-8-5-12(9(2)20-8)21(18,19)16-4-3-10-11(6-16)14-7-15-13(10)17/h5,7H,3-4,6H2,1-2H3,(H,14,15,17)
• InChIKey: PFGNUNQVHQOHDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,5-dimethylthiophen-3-yl)sulfonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2,5-dimethylthiophen-3-ylsulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2,5-dimethyl-3-thienyl)sulfonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.364621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1367114
• LogD (pH = 7.4): 1.1326178
• Log P: 1.136767
• 摩尔折射率: 81.8139 cm^3
• 极化性: 31.047453 Å^3
• 极化表面积: 78.84 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: 1.72
• LOG S: -3.04
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 1