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

• ChemBase编号: 855209
• 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)c1ncccc1)CN(C(=O)c1ncc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(nc1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C18H14ClN5O2/c19-11-4-5-14(21-9-11)18(26)24-8-6-12-15(10-24)22-16(23-17(12)25)13-3-1-2-7-20-13/h1-5,7,9H,6,8,10H2,(H,22,23,25)
• InChIKey: KBHOWONEERNCPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1516132
• LogD (pH = 7.4): 1.1333516
• Log P: 1.1524866
• 摩尔折射率: 96.424 cm^3
• 极化性: 36.03437 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: 1.21
• LOG S: -2.92
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 2