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

• ChemBase编号: 861533
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N2CCN(CCC2)C)cc1)C(C)C
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H32N6O/c1-17(2)20-22-9-13-27(20)11-4-8-23-21(28)18-6-7-19(24-16-18)26-12-5-10-25(3)14-15-26/h6-7,9,13,16-17H,4-5,8,10-12,14-15H2,1-3H3,(H,23,28)
• InChIKey: MJENIYMNTAJWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methyl-1,4-diazepan-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-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
• 别名: N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.612919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0297103
• LogD (pH = 7.4): 0.54907256
• Log P: 1.772944
• 摩尔折射率: 113.9818 cm^3
• 极化性: 42.628304 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.0
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6