N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 387888
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(N2CCC(CC2)NCCCc2c([nH]nc2C)C)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC(CC1)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H30N6/c1-13-12-14(2)22-19(21-13)25-10-7-17(8-11-25)20-9-5-6-18-15(3)23-24-16(18)4/h12,17,20H,5-11H2,1-4H3,(H,23,24)
• InChIKey: RALSKMJMRFQIQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.410576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5123713
• LogD (pH = 7.4): -0.8467597
• Log P: 1.8358823
• 摩尔折射率: 103.8335 cm^3
• 极化性: 38.583527 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.92
• LOG S: -3.18
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6