4-methyl-6-(4-{methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 489298
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: n1c(N2CCC(N(Cc3cc(n[nH]3)c3ccccc3)C)CC2)cc(nc1N)C
• Canonical SMILES: CN(C1CCN(CC1)c1cc(C)nc(n1)N)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H27N7/c1-15-12-20(24-21(22)23-15)28-10-8-18(9-11-28)27(2)14-17-13-19(26-25-17)16-6-4-3-5-7-16/h3-7,12-13,18H,8-11,14H2,1-2H3,(H,25,26)(H2,22,23,24)
• InChIKey: PZVZMYYZANYINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-{methyl[(5-phenyl-2H-pyrazol-3-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{methyl[(3-phenyl-1H-pyrazol-5-yl)methyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.124382
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0570247
• LogD (pH = 7.4): 0.8083127
• Log P: 2.742007
• 摩尔折射率: 115.0951 cm^3
• 极化性: 43.63175 Å^3
• 极化表面积: 86.96 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: 2
• Log P: 2.84
• LOG S: -3.37
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5