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

• ChemBase编号: 416823
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)c2cnccc2)CC1)c1cnccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)S(=O)(=O)c1cccnc1)c1cccnc1
• InChI: InChI=1S/C17H15N5O3S/c23-17-14-5-8-22(26(24,25)13-4-2-7-19-10-13)11-15(14)20-16(21-17)12-3-1-6-18-9-12/h1-4,6-7,9-10H,5,8,11H2,(H,20,21,23)
• InChIKey: WIFFFOQLOHHEGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.950658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46973217
• LogD (pH = 7.4): -0.47855145
• Log P: -0.46786824
• 摩尔折射率: 95.4427 cm^3
• 极化性: 36.57681 Å^3
• 极化表面积: 104.62 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.01
• 极化表面积: 108.91 Å^2
• 可自由旋转的化学键: 2