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

• ChemBase编号: 709871
• 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)c1ncccc1)CN(C(=O)c1c(ccs1)Cl)CC2
• Canonical SMILES: Clc1ccsc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C17H13ClN4O2S/c18-11-5-8-25-14(11)17(24)22-7-4-10-13(9-22)20-15(21-16(10)23)12-3-1-2-6-19-12/h1-3,5-6,8H,4,7,9H2,(H,20,21,23)
• InChIKey: JPHZQKKLFRGAIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8961239
• LogD (pH = 7.4): 1.8638753
• Log P: 1.8971901
• 摩尔折射率: 95.8428 cm^3
• 极化性: 35.642097 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
• Acid pKa: 8.441442

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