3-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 700154
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C17H15N5O3/c18-17-20-13-8-22(6-5-10(13)14(23)21-17)16(25)11-7-9-3-1-2-4-12(9)19-15(11)24/h1-4,7H,5-6,8H2,(H,19,24)(H3,18,20,21,23)
• InChIKey: JZDNVYXDRQTOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{2-amino-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl}-1H-quinolin-2-one
• 别名: 2-amino-7-[(2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.080828
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3788766
• LogD (pH = 7.4): -0.37304717
• Log P: -0.36491045
• 摩尔折射率: 92.8446 cm^3
• 极化性: 33.520813 Å^3
• 极化表面积: 116.89 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: 4
• 质子供体: 3
• Log P: 0.15
• LOG S: -3.1
• 极化表面积: 124.94 Å^2
• 可自由旋转的化学键: 1