7-(5-chloropyridine-2-carbonyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 724401
• 分子式: C19H15ClN4O2
• 平均质量: 366.801
• 单一同位素质量: 366.08835342
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1ncc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C19H15ClN4O2/c20-13-6-7-15(21-10-13)19(26)24-9-8-14-16(11-24)22-17(23-18(14)25)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,22,23,25)
• InChIKey: APSZGKLIXNZSRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.984188
• LogD (pH = 7.4): 1.9749067
• Log P: 1.9843087
• 摩尔折射率: 98.9529 cm^3
• 极化性: 36.895397 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: 2.29
• LOG S: -3.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2