methyl N-[1-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)ethyl]carbamate

• ChemBase编号: 636144
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(NC(=O)OC)C
• Canonical SMILES: COC(=O)NC(C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C12H18N4O3/c1-8(14-12(18)19-2)11(17)15-10-7-13-9-5-3-4-6-16(9)10/h7-8H,3-6H2,1-2H3,(H,14,18)(H,15,17)
• InChIKey: DJTMGCAHENCBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-[1-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)ethyl]carbamate
• IUPAC传统名: methyl N-[1-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)ethyl]carbamate
• 别名: methyl [1-methyl-2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)ethyl]carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.005387
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3899124
• LogD (pH = 7.4): 0.25331515
• Log P: 0.28286174
• 摩尔折射率: 68.8838 cm^3
• 极化性: 26.026577 Å^3
• 极化表面积: 85.25 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: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.51
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4