1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-3-(propan-2-yl)urea

• ChemBase编号: 472685
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(NC(=O)NC(C)C)cc1
• Canonical SMILES: CC(NC(=O)Nc1ccc(cc1)c1[nH]c2c(n1)CNCC2)C
• InChI: InChI=1S/C16H21N5O/c1-10(2)18-16(22)19-12-5-3-11(4-6-12)15-20-13-7-8-17-9-14(13)21-15/h3-6,10,17H,7-9H2,1-2H3,(H,20,21)(H2,18,19,22)
• InChIKey: DWUYAIDWCWCKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-3-isopropylurea
• 别名: N-isopropyl-N'-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.227726
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.4119292
• LogD (pH = 7.4): 0.31296813
• Log P: 1.1517788
• 摩尔折射率: 97.7415 cm^3
• 极化性: 33.34158 Å^3
• 极化表面积: 81.84 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: 4
• Log P: 1.27
• LOG S: -2.47
• 极化表面积: 81.84 Å^2
• 可自由旋转的化学键: 3