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

• ChemBase编号: 627606
• 分子式: C14H15ClN4O2S
• 平均质量: 338.8125
• 单一同位素质量: 338.06042442
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1c(ccs1)Cl)CC2)N(C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(=O)[nH]1)C(=O)c1sccc1Cl)C
• InChI: InChI=1S/C14H15ClN4O2S/c1-18(2)14-16-10-7-19(5-3-8(10)12(20)17-14)13(21)11-9(15)4-6-22-11/h4,6H,3,5,7H2,1-2H3,(H,16,17,20)
• InChIKey: MBIGEMHDXSHEGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7563505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1143179
• LogD (pH = 7.4): 1.1211073
• Log P: 1.1380444
• 摩尔折射率: 86.5693 cm^3
• 极化性: 31.817816 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.19
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2