2-methyl-6-(propan-2-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 616554
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: c1(c(nn(c1C)C)C)C(Nc1nc(nc(c1)C(C)C)C)C
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C16H25N5/c1-9(2)14-8-15(19-13(6)18-14)17-10(3)16-11(4)20-21(7)12(16)5/h8-10H,1-7H3,(H,17,18,19)
• InChIKey: WVJDYMUQKRMZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(propan-2-yl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-[1-(trimethylpyrazol-4-yl)ethyl]pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.432281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.730915
• LogD (pH = 7.4): 2.8762517
• Log P: 2.9603848
• 摩尔折射率: 99.3229 cm^3
• 极化性: 32.249645 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.63
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4