6-chloro-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 791818
• 分子式: C16H21ClN4O
• 平均质量: 320.81714
• 单一同位素质量: 320.14038899
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)NCC1CCN(C1)C(C)C
• InChI: InChI=1S/C16H21ClN4O/c1-11(2)20-6-5-12(8-20)7-18-16(22)14-10-21-9-13(17)3-4-15(21)19-14/h3-4,9-12H,5-8H2,1-2H3,(H,18,22)
• InChIKey: CASHEYZMQODECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-[(1-isopropylpyrrolidin-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-[(1-isopropylpyrrolidin-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.668074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.706545
• LogD (pH = 7.4): -0.41828576
• Log P: 1.6815387
• 摩尔折射率: 89.081 cm^3
• 极化性: 33.54665 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.56
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4