N-[2-(4-methoxyphenyl)ethyl]-4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboxamide

• ChemBase编号: 336431
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(c2cc(C(=O)NCCc3ccc(cc3)OC)ncc2)CCN(CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1nccc(c1)N1CCCN(CC1)C
• InChI: InChI=1S/C21H28N4O2/c1-24-12-3-13-25(15-14-24)18-9-11-22-20(16-18)21(26)23-10-8-17-4-6-19(27-2)7-5-17/h4-7,9,11,16H,3,8,10,12-15H2,1-2H3,(H,23,26)
• InChIKey: MCEWONGQYIWOLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-4-(4-methyl-1,4-diazepan-1-yl)pyridine-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-4-(4-methyl-1,4-diazepan-1-yl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.581154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84089637
• LogD (pH = 7.4): 0.92479783
• Log P: 2.0863264
• 摩尔折射率: 108.6791 cm^3
• 极化性: 41.04332 Å^3
• 极化表面积: 57.7 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: 0.29
• LOG S: -3.44
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6