6-(dimethylamino)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 662212
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(N(C)C)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)11-21-8-7-14(12-21)9-19-17(22)15-5-6-16(18-10-15)20(3)4/h5-6,10,13-14H,7-9,11-12H2,1-4H3,(H,19,22)
• InChIKey: ZYVKOMPGSFNWSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-[(1-isobutyl-3-pyrrolidinyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.623617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6818542
• LogD (pH = 7.4): -0.60830873
• Log P: 1.8610892
• 摩尔折射率: 91.9318 cm^3
• 极化性: 34.455597 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.77
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4