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

• ChemBase编号: 683188
• 分子式: C18H14ClN5O2
• 平均质量: 367.78906
• 单一同位素质量: 367.08360239
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1ncc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C18H14ClN5O2/c19-12-1-2-14(21-9-12)18(26)24-8-5-13-15(10-24)22-16(23-17(13)25)11-3-6-20-7-4-11/h1-4,6-7,9H,5,8,10H2,(H,22,23,25)
• InChIKey: XGJCPJYMMUHNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-chloropyridine-2-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-chloropyridine-2-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-chloropyridin-2-yl)carbonyl]-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: 8.994253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7617095
• LogD (pH = 7.4): 0.75691813
• Log P: 0.7666363
• 摩尔折射率: 96.796 cm^3
• 极化性: 36.029675 Å^3
• 极化表面积: 87.55 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: 5
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.76
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 2