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

• ChemBase编号: 680790
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C(=O)(c1cnc(NCCO)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: OCCNc1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)11-21-7-5-14(12-21)9-20-17(23)15-3-4-16(19-10-15)18-6-8-22/h3-4,10,13-14,22H,5-9,11-12H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: HVGOTSRVTSTHBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5879965
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0280588
• LogD (pH = 7.4): -1.9343748
• Log P: 0.5357215
• 摩尔折射率: 93.9893 cm^3
• 极化性: 35.080925 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.84
• LOG S: -3.11
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 8