2-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]propanamide

• ChemBase编号: 464527
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(c2c(NC(=O)C(C)C)cccn2)c2c(CNCC2)ccc1
• Canonical SMILES: CC(C(=O)Nc1cccnc1c1cccc2c1CCNC2)C
• InChI: InChI=1S/C18H21N3O/c1-12(2)18(22)21-16-7-4-9-20-17(16)15-6-3-5-13-11-19-10-8-14(13)15/h3-7,9,12,19H,8,10-11H2,1-2H3,(H,21,22)
• InChIKey: LUHYKIRKHJEURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]propanamide
• IUPAC传统名: 2-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]propanamide
• 别名: 2-methyl-N-[2-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 12.314659
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.28775206
• LogD (pH = 7.4): 0.9166817
• Log P: 2.868119
• 摩尔折射率: 89.2873 cm^3
• 极化性: 35.22867 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 1.41
• LOG S: -2.56
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3