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

• ChemBase编号: 859078
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(c2c(CNc3c(C(=O)N)cccn3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: NC(=O)c1cccnc1NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21N5O/c22-19(27)18-8-4-10-23-20(18)25-13-16-7-3-11-24-21(16)26-12-9-15-5-1-2-6-17(15)14-26/h1-8,10-11H,9,12-14H2,(H2,22,27)(H,23,25)
• InChIKey: CRUZRPRROLGLRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.78094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4393942
• LogD (pH = 7.4): 3.272201
• Log P: 3.297113
• 摩尔折射率: 108.6068 cm^3
• 极化性: 39.38482 Å^3
• 极化表面积: 84.14 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: 3.44
• LOG S: -5.07
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5