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

• ChemBase编号: 604524
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: C1(N(Cc2c(C1)cccc2)C)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C19H23N3O/c1-21(12-10-17-9-5-6-11-20-17)19(23)18-13-15-7-3-4-8-16(15)14-22(18)2/h3-9,11,18H,10,12-14H2,1-2H3
• InChIKey: QXZJDJDWNFTJLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3594206
• LogD (pH = 7.4): 1.8903644
• Log P: 2.1101656
• 摩尔折射率: 91.9887 cm^3
• 极化性: 35.769875 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.62
• LOG S: -1.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4