N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 315277
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)c1cc(N2C(=O)NCC2)c(cc1)C)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C20H21N5O2/c1-14-6-7-15(11-17(14)25-10-8-21-20(25)27)19(26)23(2)13-16-12-22-18-5-3-4-9-24(16)18/h3-7,9,11-12H,8,10,13H2,1-2H3,(H,21,27)
• InChIKey: OLLSHBSTICSJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N,4-dimethyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39709136
• LogD (pH = 7.4): 1.0102258
• Log P: 1.0358195
• 摩尔折射率: 103.9228 cm^3
• 极化性: 38.293148 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.31
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 4