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

• ChemBase编号: 673748
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1c(nc(cc1N(Cc1cc(n[nH]1)C(C)(C)C)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H24N6/c1-13-9-17(22-18(21-13)14-7-6-8-20-11-14)25(5)12-15-10-16(24-23-15)19(2,3)4/h6-11H,12H2,1-5H3,(H,23,24)
• InChIKey: PTWVEFVKDQKVHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4144945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.625501
• LogD (pH = 7.4): 4.0687323
• Log P: 4.0786843
• 摩尔折射率: 111.7815 cm^3
• 极化性: 38.190926 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 3.28
• LOG S: -4.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5