N-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 393960
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1ncccc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cccnc1NC)Cc1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-23-21-20(7-5-14-25-21)22(27)26(16-18-6-3-4-13-24-18)15-12-17-8-10-19(28-2)11-9-17/h3-11,13-14H,12,15-16H2,1-2H3,(H,23,25)
• InChIKey: BJOYPZASXGVVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-(methylamino)-N-(pyridin-2-ylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 19.855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.980676
• LogD (pH = 7.4): 3.2107205
• Log P: 3.2145371
• 摩尔折射率: 111.0445 cm^3
• 极化性: 41.5732 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8