N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 343716
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H30N6/c1-13-21-16(14-7-6-8-20-11-14)10-18(22-13)25(5)12-15-9-17(24-23-15)19(2,3)4/h9-10,14,20H,6-8,11-12H2,1-5H3,(H,23,24)
• InChIKey: GZBAZVLYUUYTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Log P: 3.631281
• 摩尔折射率: 103.4293 cm^3
• 极化性: 38.732307 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
• Acid pKa: 14.414503
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20626307
• LogD (pH = 7.4): 1.3643332

Provided by Chembridge

• Log P: 2.87
• LOG S: -3.14
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2