7-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 858272
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1Cc2c(c(=O)[nH]c(n2)c2cnccc2)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C16H16N6O3S/c1-21-9-14(18-10-21)26(24,25)22-6-4-12-13(8-22)19-15(20-16(12)23)11-3-2-5-17-7-11/h2-3,5,7,9-10H,4,6,8H2,1H3,(H,19,20,23)
• InChIKey: GOEBCXDSMBREIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(1-methylimidazol-4-ylsulfonyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-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: 8.950658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5531192
• LogD (pH = 7.4): -0.5612246
• Log P: -0.5505322
• 摩尔折射率: 95.7646 cm^3
• 极化性: 36.104893 Å^3
• 极化表面积: 109.55 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: -0.02
• LOG S: -3.21
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 2