methyl N-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)carbamate

• ChemBase编号: 788294
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: N1(C(=O)C(NC(=O)OC)C)Cc2c([nH]cn2)CC1
• Canonical SMILES: COC(=O)NC(C(=O)N1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C11H16N4O3/c1-7(14-11(17)18-2)10(16)15-4-3-8-9(5-15)13-6-12-8/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,17)
• InChIKey: QIGNIGJMSDLWMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)carbamate
• IUPAC传统名: methyl N-(1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-1-oxopropan-2-yl)carbamate
• 别名: methyl [1-methyl-2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]carbamate (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.379288
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.612798
• LogD (pH = 7.4): -1.0981723
• Log P: -1.0815009
• 摩尔折射率: 63.523 cm^3
• 极化性: 24.356113 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -1.88
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3