N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide

• ChemBase编号: 364191
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(c2ncc(C(=O)NCC3CN(CC(C)C)CC3)cc2)CCC(=O)NCC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCNC(=O)CC1)C
• InChI: InChI=1S/C20H31N5O2/c1-15(2)13-24-8-5-16(14-24)11-23-20(27)17-3-4-18(22-12-17)25-9-6-19(26)21-7-10-25/h3-4,12,15-16H,5-11,13-14H2,1-2H3,(H,21,26)(H,23,27)
• InChIKey: ZRCAFRZABJTGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-6-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6-(5-oxo-1,4-diazepan-1-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.711294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7065365
• LogD (pH = 7.4): -1.6472524
• Log P: 0.82129383
• 摩尔折射率: 107.4657 cm^3
• 极化性: 40.47049 Å^3
• 极化表面积: 77.57 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: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.25
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6