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

• ChemBase编号: 680797
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C(=O)(c1cnc(NC)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CNc1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C16H26N4O/c1-12(2)10-20-7-6-13(11-20)8-19-16(21)14-4-5-15(17-3)18-9-14/h4-5,9,12-13H,6-8,10-11H2,1-3H3,(H,17,18)(H,19,21)
• InChIKey: HNWQDCMSVCQCSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.644202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3513896
• LogD (pH = 7.4): -1.2449121
• Log P: 1.2258235
• 摩尔折射率: 87.697 cm^3
• 极化性: 32.614304 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 2.04
• LOG S: -3.17
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4