4-[4-phenyl-1-(piperidin-4-ylmethyl)-1H-imidazol-5-yl]-2-(propan-2-yl)pyrimidine

• ChemBase编号: 782148
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(n(cnc1c1ccccc1)CC1CCNCC1)c1nc(ncc1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)c1n(cnc1c1ccccc1)CC1CCNCC1)C
• InChI: InChI=1S/C22H27N5/c1-16(2)22-24-13-10-19(26-22)21-20(18-6-4-3-5-7-18)25-15-27(21)14-17-8-11-23-12-9-17/h3-7,10,13,15-17,23H,8-9,11-12,14H2,1-2H3
• InChIKey: BGLGMGAIAIKHSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-phenyl-1-(piperidin-4-ylmethyl)-1H-imidazol-5-yl]-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-[5-phenyl-3-(piperidin-4-ylmethyl)imidazol-4-yl]pyrimidine
• 别名: 2-isopropyl-4-[4-phenyl-1-(piperidin-4-ylmethyl)-1H-imidazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38405046
• LogD (pH = 7.4): 0.99636054
• Log P: 3.8084059
• 摩尔折射率: 108.7799 cm^3
• 极化性: 44.582882 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.21
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5