N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-imidazole-5-carboxamide

• ChemBase编号: 732460
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: N1(c2c(CNC(=O)c3[nH]cnc3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cnc[nH]1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5O/c25-19(17-11-20-13-23-17)22-10-15-6-3-8-21-18(15)24-9-7-14-4-1-2-5-16(14)12-24/h1-6,8,11,13H,7,9-10,12H2,(H,20,23)(H,22,25)
• InChIKey: NCKKFFFNESPPOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-3H-imidazole-4-carboxamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.484566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.013044
• LogD (pH = 7.4): 1.7952645
• Log P: 1.822757
• 摩尔折射率: 97.9854 cm^3
• 极化性: 35.963535 Å^3
• 极化表面积: 73.91 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: 3.03
• LOG S: -4.81
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4