N-butyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 578140
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CC1)C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCN(CC1)C)cccc2)C
• InChI: InChI=1S/C19H29N5O/c1-4-5-9-22(3)19(25)18-16(15-23-13-11-21(2)12-14-23)24-10-7-6-8-17(24)20-18/h6-8,10H,4-5,9,11-15H2,1-3H3
• InChIKey: KDWLEGYQCALTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90673697
• LogD (pH = 7.4): 0.8463106
• Log P: 1.4758086
• 摩尔折射率: 102.7801 cm^3
• 极化性: 38.704754 Å^3
• 极化表面积: 44.09 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: 0
• Log P: 0.28
• LOG S: -3.25
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6