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

• ChemBase编号: 722851
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(CCC1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H29N5O/c1-25-12-8-13-27(16-15-25)18-20-22(24-21-11-6-7-14-28(20)21)23(29)26(2)17-19-9-4-3-5-10-19/h3-7,9-11,14H,8,12-13,15-18H2,1-2H3
• InChIKey: AJJGTCAOFWNWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-[(4-methyl-1,4-diazepan-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-[(4-methyl-1,4-diazepan-1-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-[(4-methyl-1,4-diazepan-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): -1.2373687
• LogD (pH = 7.4): 0.42283136
• Log P: 1.9363425
• 摩尔折射率: 118.3845 cm^3
• 极化性: 44.621937 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -3.09
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5