N-[2-(1H-imidazol-4-yl)ethyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-2-carboxamide

• ChemBase编号: 698016
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(c2cc(C(=O)NCCc3nc[nH]c3)ncc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1nccc(c1)N1CCc2c(C1)cccc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H21N5O/c26-20(23-8-5-17-12-21-14-24-17)19-11-18(6-9-22-19)25-10-7-15-3-1-2-4-16(15)13-25/h1-4,6,9,11-12,14H,5,7-8,10,13H2,(H,21,24)(H,23,26)
• InChIKey: AMLDGTIUMOLWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-imidazol-4-yl)ethyl]pyridine-2-carboxamide
• 别名: 4-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.087629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1635983
• LogD (pH = 7.4): 1.9597927
• Log P: 2.0126333
• 摩尔折射率: 101.5996 cm^3
• 极化性: 37.80169 Å^3
• 极化表面积: 73.91 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: -0.39
• LOG S: -2.71
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5