N-butyl-3-{[(3S)-3-acetamidopyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 454105
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(n2c(n1)cccc2)CN1C[C@@H](NC(=O)C)CC1)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CC[C@@H](C1)NC(=O)C)cccc2)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-10-23(3)20(27)19-17(25-11-7-6-8-18(25)22-19)14-24-12-9-16(13-24)21-15(2)26/h6-8,11,16H,4-5,9-10,12-14H2,1-3H3,(H,21,26)/t16-/m0/s1
• InChIKey: MAWKCFQYYJOPAK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-{[(3S)-3-acetamidopyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-3-{[(3S)-3-acetamidopyrrolidin-1-yl]methyl}-N-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-{[(3S)-3-(acetylamino)pyrrolidin-1-yl]methyl}-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.362335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9923175
• LogD (pH = 7.4): 0.4273766
• Log P: 0.59875375
• 摩尔折射率: 106.6902 cm^3
• 极化性: 40.23531 Å^3
• 极化表面积: 69.95 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: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.22
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 7