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

• ChemBase编号: 366213
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1cc3nc[nH]c3cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C20H16N6O2/c27-19-14-5-7-26(20(28)12-3-4-15-16(8-12)23-11-22-15)10-17(14)24-18(25-19)13-2-1-6-21-9-13/h1-4,6,8-9,11H,5,7,10H2,(H,22,23)(H,24,25,27)
• InChIKey: JMANSUMDWLVMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1H-1,3-benzodiazole-5-carbonyl)-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(1H-1,3-benzodiazole-5-carbonyl)-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(1H-benzimidazol-5-ylcarbonyl)-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: 8.950455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18470782
• LogD (pH = 7.4): 0.26861972
• Log P: 0.2806719
• 摩尔折射率: 103.4306 cm^3
• 极化性: 39.29229 Å^3
• 极化表面积: 103.34 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: 2
• Log P: 0.25
• LOG S: -3.44
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 2