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

• ChemBase编号: 545647
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1nc[nH]c1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H20N4O/c1-20-10-13-5-3-2-4-12(13)8-15(20)16(21)18-7-6-14-9-17-11-19-14/h2-5,9,11,15H,6-8,10H2,1H3,(H,17,19)(H,18,21)
• InChIKey: MAULNXPKWLLDCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.099736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2136848
• LogD (pH = 7.4): 0.78387606
• Log P: 0.98569185
• 摩尔折射率: 82.2037 cm^3
• 极化性: 31.626348 Å^3
• 极化表面积: 61.02 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: 0.41
• LOG S: -1.62
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4