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

• ChemBase编号: 702316
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)Cc1c(Cl)cccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H17ClN4O2/c21-16-4-2-1-3-14(16)11-18(26)25-10-7-15-17(12-25)23-19(24-20(15)27)13-5-8-22-9-6-13/h1-6,8-9H,7,10-12H2,(H,23,24,27)
• InChIKey: FMHPCYAWJAVJNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.744259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5736008
• LogD (pH = 7.4): 1.561573
• Log P: 1.5786238
• 摩尔折射率: 103.3763 cm^3
• 极化性: 38.916527 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.12
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3