2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide

• ChemBase编号: 646862
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(N2CCN(c3c(C)cccc3)CCC2)cc(C(=O)N)ccn1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C18H22N4O/c1-14-5-2-3-6-16(14)21-9-4-10-22(12-11-21)17-13-15(18(19)23)7-8-20-17/h2-3,5-8,13H,4,9-12H2,1H3,(H2,19,23)
• InChIKey: NWALEHZZQUBHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]pyridine-4-carboxamide
• 别名: 2-[4-(2-methylphenyl)-1,4-diazepan-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.854872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4787736
• LogD (pH = 7.4): 2.6183155
• Log P: 2.620336
• 摩尔折射率: 94.1768 cm^3
• 极化性: 34.379128 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.41
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3