2-ethyl-N-[(5-methylpyrazin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 351499
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(C(=O)NCc2ncc(nc2)C)Cc2c(C1)cccc2)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H22N4O/c1-3-22-12-15-7-5-4-6-14(15)8-17(22)18(23)21-11-16-10-19-13(2)9-20-16/h4-7,9-10,17H,3,8,11-12H2,1-2H3,(H,21,23)
• InChIKey: PNOLTPHLUVSMDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58817947
• LogD (pH = 7.4): 0.7748082
• Log P: 0.91998243
• 摩尔折射率: 89.5758 cm^3
• 极化性: 34.78418 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.76
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4