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

• ChemBase编号: 599939
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c12c(c(=O)[nH]c(n1)c1cnccc1)CCN(S(=O)(=O)CC)C2
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C14H16N4O3S/c1-2-22(20,21)18-7-5-11-12(9-18)16-13(17-14(11)19)10-4-3-6-15-8-10/h3-4,6,8H,2,5,7,9H2,1H3,(H,16,17,19)
• InChIKey: IQCVDMOEKJEJFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.950663
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85757405
• LogD (pH = 7.4): -0.86640763
• Log P: -0.85572475
• 摩尔折射率: 82.323 cm^3
• 极化性: 31.6085 Å^3
• 极化表面积: 91.73 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.4
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 2