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

• ChemBase编号: 333273
• 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)c1c(ccc(c1)C)Cl)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)Cl
• InChI: InChI=1S/C20H17ClN4O2/c1-12-2-3-16(21)15(10-12)20(27)25-9-6-14-17(11-25)23-18(24-19(14)26)13-4-7-22-8-5-13/h2-5,7-8,10H,6,9,11H2,1H3,(H,23,24,26)
• InChIKey: XNQNHOKEBMEHFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.744254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1068568
• LogD (pH = 7.4): 2.0948288
• Log P: 2.1118798
• 摩尔折射率: 104.3661 cm^3
• 极化性: 38.643368 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.08
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2