2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase编号: 483289
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(c2nc(N3CC(Cn4cncc4)CCC3)ncc2C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C18H23N7/c1-14-8-20-18(22-17(14)16-9-21-23(2)12-16)25-6-3-4-15(11-25)10-24-7-5-19-13-24/h5,7-9,12-13,15H,3-4,6,10-11H2,1-2H3
• InChIKey: NYSSXRBPPJOSKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6945374
• LogD (pH = 7.4): 2.1597772
• Log P: 2.2281685
• 摩尔折射率: 109.8974 cm^3
• 极化性: 37.616226 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 1.68
• LOG S: -3.1
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4