N-(isoquinolin-5-ylmethyl)-2-methoxy-N-methylpyridine-4-carboxamide

• ChemBase编号: 824260
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H17N3O2/c1-21(18(22)13-6-9-20-17(10-13)23-2)12-15-5-3-4-14-11-19-8-7-16(14)15/h3-11H,12H2,1-2H3
• InChIKey: TUMYFQJFCIGMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-2-methoxy-N-methylpyridine-4-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-2-methoxy-N-methylpyridine-4-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-2-methoxy-N-methylisonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8770456
• LogD (pH = 7.4): 1.9850104
• Log P: 1.9866295
• 摩尔折射率: 88.4555 cm^3
• 极化性: 34.67388 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.1
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4