6-chloro-N,N-dimethyl-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 339209
• 分子式: C16H19ClN6O
• 平均质量: 346.81466
• 单一同位素质量: 346.13088694
• SMILES: c1(nc2n(c1CNCCn1nccc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCCn1cccn1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C16H19ClN6O/c1-21(2)16(24)15-13(10-18-7-9-22-8-3-6-19-22)23-11-12(17)4-5-14(23)20-15/h3-6,8,11,18H,7,9-10H2,1-2H3
• InChIKey: YPFVCUBVHQRLEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-({[2-(pyrazol-1-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6689094
• LogD (pH = 7.4): 0.06406329
• Log P: 0.75536776
• 摩尔折射率: 105.3589 cm^3
• 极化性: 35.095318 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: -3.44
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6