2-amino-7-(3-chloro-2-methylbenzoyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 505900
• 分子式: C15H15ClN4O2
• 平均质量: 318.7582
• 单一同位素质量: 318.08835342
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)c1c(c(Cl)ccc1)C)CC2
• Canonical SMILES: O=C(c1cccc(c1C)Cl)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C15H15ClN4O2/c1-8-9(3-2-4-11(8)16)14(22)20-6-5-10-12(7-20)18-15(17)19-13(10)21/h2-4H,5-7H2,1H3,(H3,17,18,19,21)
• InChIKey: JFJKPZUQXWJRDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.830955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1866715
• LogD (pH = 7.4): 1.1848245
• Log P: 1.1989989
• 摩尔折射率: 84.6513 cm^3
• 极化性: 31.127607 Å^3
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.75
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 1