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

• ChemBase编号: 556248
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(n2c(n1)cccc2)CN1CCC(=O)NCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C1NCCN(CC1)Cc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H25N5O2/c1-25(15-17-7-3-2-4-8-17)22(29)21-18(27-12-6-5-9-19(27)24-21)16-26-13-10-20(28)23-11-14-26/h2-9,12H,10-11,13-16H2,1H3,(H,23,28)
• InChIKey: VXYQLILYGRTALS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.170601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.615919
• LogD (pH = 7.4): 0.8131784
• Log P: 0.98946774
• 摩尔折射率: 113.0029 cm^3
• 极化性: 42.455368 Å^3
• 极化表面积: 69.95 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -1.54
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 5