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

• ChemBase编号: 826406
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C18H28N6/c1-14-21-17(16-7-4-8-19-12-16)10-18(22-14)23(2)9-5-6-15-11-20-24(3)13-15/h10-11,13,16,19H,4-9,12H2,1-3H3
• InChIKey: AVQREFSMPZGPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,2-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92764163
• LogD (pH = 7.4): 0.24140212
• Log P: 2.5095055
• 摩尔折射率: 109.8299 cm^3
• 极化性: 36.815823 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: 1.71
• LOG S: -2.05
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6