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

• ChemBase编号: 783189
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c(N2CCC(CC2)NCCc2n(ncc2)C)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCCc1ccnn1C
• InChI: InChI=1S/C22H28N6/c1-17-16-21(26-22(25-17)18-6-4-3-5-7-18)28-14-10-19(11-15-28)23-12-8-20-9-13-24-27(20)2/h3-7,9,13,16,19,23H,8,10-12,14-15H2,1-2H3
• InChIKey: KYGNWXKQFVQUOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0195166
• LogD (pH = 7.4): 0.56984246
• Log P: 3.0710275
• 摩尔折射率: 135.8823 cm^3
• 极化性: 43.501236 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.77
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6