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

• ChemBase编号: 518031
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(CCc1c[nH]nc1)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCNCC1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C16H24N6/c1-12-20-15(14-3-6-17-7-4-14)9-16(21-12)22(2)8-5-13-10-18-19-11-13/h9-11,14,17H,3-8H2,1-2H3,(H,18,19)
• InChIKey: HQXWDZVFXRVDLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.512668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5403365
• LogD (pH = 7.4): -0.59013003
• Log P: 1.9077399
• 摩尔折射率: 90.1669 cm^3
• 极化性: 33.213684 Å^3
• 极化表面积: 69.73 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: 1.23
• LOG S: -1.43
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5