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

• ChemBase编号: 752082
• 分子式: C17H13ClN4O2S
• 平均质量: 372.82872
• 单一同位素质量: 372.04477436
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1c(ccs1)Cl)CC2
• Canonical SMILES: Clc1ccsc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C17H13ClN4O2S/c18-12-4-7-25-14(12)17(24)22-6-3-11-13(9-22)20-15(21-16(11)23)10-2-1-5-19-8-10/h1-2,4-5,7-8H,3,6,9H2,(H,20,21,23)
• InChIKey: ZQDRBFRBIOLVLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.701108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5093848
• LogD (pH = 7.4): 1.492601
• Log P: 1.5113398
• 摩尔折射率: 96.2148 cm^3
• 极化性: 35.638557 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: 2.56
• LOG S: -4.1
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2