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

• ChemBase编号: 643314
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c(N2CCC(N(Cc3cn(nc3)C)C)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: CN(C1CCN(CC1)c1cc(C)nc(n1)c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H28N6/c1-17-13-21(25-22(24-17)19-7-5-4-6-8-19)28-11-9-20(10-12-28)26(2)15-18-14-23-27(3)16-18/h4-8,13-14,16,20H,9-12,15H2,1-3H3
• InChIKey: OZCXLZRMRPROTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32253057
• LogD (pH = 7.4): 2.1508758
• Log P: 3.5303004
• 摩尔折射率: 136.4341 cm^3
• 极化性: 43.57874 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.52
• LOG S: -3.09
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5