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

• ChemBase编号: 566069
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(c(n(nc1)C)C)CN(c1cc(N2CCCCC2)ncn1)C
• Canonical SMILES: CN(c1ncnc(c1)N1CCCCC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C16H24N6/c1-13-14(10-19-21(13)3)11-20(2)15-9-16(18-12-17-15)22-7-5-4-6-8-22/h9-10,12H,4-8,11H2,1-3H3
• InChIKey: PEWQITIHLRZZCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3423439
• LogD (pH = 7.4): 2.5396383
• Log P: 2.6569989
• 摩尔折射率: 103.0142 cm^3
• 极化性: 32.894405 Å^3
• 极化表面积: 50.08 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: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.78
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4