N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 689992
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H21N5O2/c1-12-5-6-13(10-14(12)22-9-7-19-18(22)25)17(24)21-16-11-20-15-4-2-3-8-23(15)16/h5-6,10-11H,2-4,7-9H2,1H3,(H,19,25)(H,21,24)
• InChIKey: BGALMKHITCHBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.7957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7222422
• LogD (pH = 7.4): 1.3593807
• Log P: 1.3880675
• 摩尔折射率: 95.2578 cm^3
• 极化性: 35.149715 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.22
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3