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

• ChemBase编号: 553144
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(c2cnc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cn1)c1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)13-25-9-8-16(14-25)10-24-21(26)18-4-6-19(22-12-18)17-5-7-20(27-3)23-11-17/h4-7,11-12,15-16H,8-10,13-14H2,1-3H3,(H,24,26)
• InChIKey: MCTVTJXUABWCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-methoxypyridin-3-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(6-methoxypyridin-3-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6'-methoxy-2,3'-bipyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.916898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0369157
• LogD (pH = 7.4): -0.02668524
• Log P: 2.4107773
• 摩尔折射率: 106.5737 cm^3
• 极化性: 42.217804 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.31
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7