6-methyl-4-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 395424
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22N4O2/c1-15-11-20(27)19(13-24-15)22(28)25-12-17-7-4-9-23-21(17)26-10-8-16-5-2-3-6-18(16)14-26/h2-7,9,11,13H,8,10,12,14H2,1H3,(H,24,27)(H,25,28)
• InChIKey: WFEAHXJIHXPCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-oxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1309185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7913035
• LogD (pH = 7.4): 2.4317198
• Log P: 2.4534645
• 摩尔折射率: 111.3487 cm^3
• 极化性: 40.81123 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.75
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4