6-(4-methylazepan-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 325712
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCC(CCC2)C)cc1)C(C)C
• Canonical SMILES: CC1CCCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C22H33N5O/c1-17(2)21-23-11-15-27(21)13-5-10-24-22(28)19-7-8-20(25-16-19)26-12-4-6-18(3)9-14-26/h7-8,11,15-18H,4-6,9-10,12-14H2,1-3H3,(H,24,28)
• InChIKey: RBZYUNCKPFCUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylazepan-1-yl)-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: N-[3-(2-isopropylimidazol-1-yl)propyl]-6-(4-methylazepan-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(4-methylazepan-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3866735
• LogD (pH = 7.4): 3.288386
• Log P: 3.4478185
• 摩尔折射率: 114.3579 cm^3
• 极化性: 42.942196 Å^3
• 极化表面积: 63.05 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: 3.76
• LOG S: -5.21
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7