N-(3-hydroxypropyl)-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide

• ChemBase编号: 555230
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(Cc1cnccc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1cc(C)nc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C17H21N3O2/c1-13-9-16(10-14(2)19-13)17(22)20(7-4-8-21)12-15-5-3-6-18-11-15/h3,5-6,9-11,21H,4,7-8,12H2,1-2H3
• InChIKey: RPBUIODTNSDWGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
• 别名: N-(3-hydroxypropyl)-2,6-dimethyl-N-(pyridin-3-ylmethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.048954275
• LogD (pH = 7.4): 0.19097182
• Log P: 0.19296457
• 摩尔折射率: 85.5693 cm^3
• 极化性: 32.47155 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -1.37
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6