N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methoxypyridine-3-carboxamide

• ChemBase编号: 617979
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)NCc2c(nccc2)N(CC)CC)c(nccc1)OC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1cccnc1OC)CC
• InChI: InChI=1S/C17H22N4O2/c1-4-21(5-2)15-13(8-6-10-18-15)12-20-16(22)14-9-7-11-19-17(14)23-3/h6-11H,4-5,12H2,1-3H3,(H,20,22)
• InChIKey: IBTOBCKLJWECEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methoxypyridine-3-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methoxypyridine-3-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-methoxynicotinamide

理论计算性质

Provided by Chembridge

• LOG S: -4.13
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.09

JChem

• 摩尔折射率: 91.3479 cm^3
• 极化性: 33.830654 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.031498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4877208
• LogD (pH = 7.4): 2.1648772
• Log P: 2.189594