1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea

• ChemBase编号: 702904
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)NC2CN(c3nccnc3)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1ccnc1C)NC1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C20H23N7O/c1-15-22-10-12-27(15)18-6-4-16(5-7-18)24-20(28)25-17-3-2-11-26(14-17)19-13-21-8-9-23-19/h4-10,12-13,17H,2-3,11,14H2,1H3,(H2,24,25,28)
• InChIKey: VMHHMBBQNRRFOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• IUPAC传统名: 1-[4-(2-methylimidazol-1-yl)phenyl]-3-[1-(pyrazin-2-yl)piperidin-3-yl]urea
• 别名: N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-N'-(1-pyrazin-2-ylpiperidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 14.892589
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.56946325
• LogD (pH = 7.4): 1.3875414
• Log P: 1.5217578
• 摩尔折射率: 118.612 cm^3
• 极化性: 40.7707 Å^3
• 极化表面积: 87.97 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: 1.69
• LOG S: -3.4
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4