N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]isoquinoline-1-carboxamide

• ChemBase编号: 382758
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: C(=O)(c1c2c(ccn1)cccc2)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1nccc2c1cccc2)C)C
• InChI: InChI=1S/C20H21N3O/c1-14-8-10-21-17(12-14)13-15(2)23(3)20(24)19-18-7-5-4-6-16(18)9-11-22-19/h4-12,15H,13H2,1-3H3
• InChIKey: MZLVWENVAAOWMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]isoquinoline-1-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]isoquinoline-1-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]isoquinoline-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.986876
• LogD (pH = 7.4): 3.1809757
• Log P: 3.1841745
• 摩尔折射率: 94.944 cm^3
• 极化性: 37.642475 Å^3
• 极化表面积: 46.09 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: 2.09
• LOG S: -2.01
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4