N-butyl-N-methyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 791145
• 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)CN1CCC(=O)NCC1C)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CN1CCC(=O)NCC1C)cccc2)C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-10-23(3)20(27)19-16(25-11-7-6-8-17(25)22-19)14-24-12-9-18(26)21-13-15(24)2/h6-8,11,15H,4-5,9-10,12-14H2,1-3H3,(H,21,26)
• InChIKey: NSLJIQAJQFVQLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.199229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82699436
• LogD (pH = 7.4): 0.7357559
• Log P: 1.0054686
• 摩尔折射率: 106.6827 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.18
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 6