N-methyl-2-({[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}amino)pyridine-4-carboxamide

• ChemBase编号: 601175
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: N1(c2c(CNc3nccc(C(=O)NC)c3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: CNC(=O)c1ccnc(c1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O/c1-23-22(28)17-8-11-24-20(13-17)26-14-18-7-4-10-25-21(18)27-12-9-16-5-2-3-6-19(16)15-27/h2-8,10-11,13H,9,12,14-15H2,1H3,(H,23,28)(H,24,26)
• InChIKey: FSZUELFNFKPGBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1247942
• LogD (pH = 7.4): 2.8478658
• Log P: 2.870789
• 摩尔折射率: 113.5035 cm^3
• 极化性: 41.22532 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.99
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5