N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 612073
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c(N2CCC(NCc3n(nc(c3)C)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C22H28N6/c1-16-14-21(25-22(24-16)18-7-5-4-6-8-18)28-11-9-19(10-12-28)23-15-20-13-17(2)26-27(20)3/h4-8,13-14,19,23H,9-12,15H2,1-3H3
• InChIKey: FOHHFYQOVVQWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.56601024
• LogD (pH = 7.4): 1.808586
• Log P: 3.1987
• 摩尔折射率: 135.6084 cm^3
• 极化性: 43.497402 Å^3
• 极化表面积: 58.87 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: 2.52
• LOG S: -3.09
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5