2-ethyl-N-[2-(pyridin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 670090
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCc1cnccc1)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NCCc1cccnc1
• InChI: InChI=1S/C19H23N3O/c1-2-22-14-17-8-4-3-7-16(17)12-18(22)19(23)21-11-9-15-6-5-10-20-13-15/h3-8,10,13,18H,2,9,11-12,14H2,1H3,(H,21,23)
• InChIKey: WPTYIOMHACKISM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.39816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30894348
• LogD (pH = 7.4): 1.9463601
• Log P: 2.213474
• 摩尔折射率: 92.4184 cm^3
• 极化性: 35.76936 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.83
• LOG S: -1.72
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5