2-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 561428
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1n(cnc1)C
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1cncn1C
• InChI: InChI=1S/C15H18N4O/c1-18-10-17-7-13(18)9-19-8-12-5-3-2-4-11(12)6-14(19)15(16)20/h2-5,7,10,14H,6,8-9H2,1H3,(H2,16,20)
• InChIKey: VGOMWGHAKQUEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.896996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27957982
• LogD (pH = 7.4): 0.5350424
• Log P: 0.58720833
• 摩尔折射率: 77.904 cm^3
• 极化性: 29.701733 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.08
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3