6-[ethyl(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 663251
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N(CC)C)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C17H22N4O/c1-3-21(2)16-10-9-14(13-20-16)17(22)19-12-6-8-15-7-4-5-11-18-15/h4-5,7,9-11,13H,3,6,8,12H2,1-2H3,(H,19,22)
• InChIKey: BOQLCGQVCMQXDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[ethyl(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[ethyl(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[ethyl(methyl)amino]-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.622567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8590175
• LogD (pH = 7.4): 2.0011396
• Log P: 2.0031457
• 摩尔折射率: 88.7548 cm^3
• 极化性: 33.144157 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6