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

• ChemBase编号: 718040
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: C(=O)(c1cnc(NC2CC2)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NC1CC1)C
• InChI: InChI=1S/C18H28N4O/c1-13(2)11-22-8-7-14(12-22)9-20-18(23)15-3-6-17(19-10-15)21-16-4-5-16/h3,6,10,13-14,16H,4-5,7-9,11-12H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: VFKIAGLXPWQVSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.632491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.869849
• LogD (pH = 7.4): -0.7786086
• Log P: 1.691388
• 摩尔折射率: 94.9082 cm^3
• 极化性: 35.568794 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 2.56
• LOG S: -3.93
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6