1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-ethyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase编号: 623694
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NC1CCN(c2c(C#N)cccn2)CC1)CC
• Canonical SMILES: CCc1nc2c([nH]1)cc(cc2)NC(=O)NC1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C21H23N7O/c1-2-19-26-17-6-5-16(12-18(17)27-19)25-21(29)24-15-7-10-28(11-8-15)20-14(13-22)4-3-9-23-20/h3-6,9,12,15H,2,7-8,10-11H2,1H3,(H,26,27)(H2,24,25,29)
• InChIKey: QGCXPURBXZJLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-ethyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC传统名: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-3-(2-ethyl-3H-1,3-benzodiazol-5-yl)urea
• 别名: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N'-(2-ethyl-1H-benzimidazol-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.269569
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6405447
• LogD (pH = 7.4): 2.3348556
• Log P: 2.361753
• 摩尔折射率: 112.3003 cm^3
• 极化性: 42.566444 Å^3
• 极化表面积: 109.73 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: 3
• Log P: 2.09
• LOG S: -4.09
• 极化表面积: 109.73 Å^2
• 可自由旋转的化学键: 4