6-(hydroxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridine-2-carboxamide

• ChemBase编号: 440229
• 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)c1nc(CO)ccc1
• Canonical SMILES: OCc1cccc(n1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H17N3O2/c1-21(18(23)17-7-3-6-15(12-22)20-17)11-14-5-2-4-13-10-19-9-8-16(13)14/h2-10,22H,11-12H2,1H3
• InChIKey: IGTRQIMMPFBJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methylpyridine-2-carboxamide
• 别名: 6-(hydroxymethyl)-N-(5-isoquinolinylmethyl)-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.140691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.140253
• LogD (pH = 7.4): 1.2481967
• Log P: 1.2498157
• 摩尔折射率: 87.6005 cm^3
• 极化性: 34.612503 Å^3
• 极化表面积: 66.32 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: 1
• Log P: -0.12
• LOG S: -2.65
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4