N-(isoquinolin-5-ylmethyl)-2,6-dimethoxy-N-methylpyridine-3-carboxamide

• ChemBase编号: 606297
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H19N3O3/c1-22(12-14-6-4-5-13-11-20-10-9-15(13)14)19(23)16-7-8-17(24-2)21-18(16)25-3/h4-11H,12H2,1-3H3
• InChIKey: JPFGRYVLHVFHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-2,6-dimethoxy-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-2,6-dimethoxy-N-methylpyridine-3-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-2,6-dimethoxy-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3138542
• LogD (pH = 7.4): 2.421797
• Log P: 2.423416
• 摩尔折射率: 95.2322 cm^3
• 极化性: 37.189022 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5