N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 439430
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: C1(NC(=O)c2cnc(nc2)c2ccncc2)CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2cnc(nc2)c2ccncc2)c2c(N1)cccc2
• InChI: InChI=1S/C19H15N5O2/c25-17-9-16(14-3-1-2-4-15(14)23-17)24-19(26)13-10-21-18(22-11-13)12-5-7-20-8-6-12/h1-8,10-11,16H,9H2,(H,23,25)(H,24,26)
• InChIKey: OBEJEQVJRHRKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.031984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1990175
• LogD (pH = 7.4): 1.2009438
• Log P: 1.2009693
• 摩尔折射率: 107.2377 cm^3
• 极化性: 36.342564 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.06
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 3