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

• ChemBase编号: 848315
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(ccn1)CCCNC(=O)c1cnc(N(C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C17H25N5O/c1-13(2)16-18-9-11-22(16)10-5-8-19-17(23)14-6-7-15(20-12-14)21(3)4/h6-7,9,11-13H,5,8,10H2,1-4H3,(H,19,23)
• InChIKey: IDFJCEZITGSBBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7912731
• LogD (pH = 7.4): 1.7062179
• Log P: 1.8658646
• 摩尔折射率: 93.0663 cm^3
• 极化性: 34.465855 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -5.22
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5