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

• ChemBase编号: 855211
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(nc(c1)C)c1cnccc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H22N6/c1-12-9-17(22-18(21-12)16-6-5-7-19-10-16)20-14(3)11-24-15(4)8-13(2)23-24/h5-10,14H,11H2,1-4H3,(H,20,21,22)
• InChIKey: IJHRUUAPAWLVLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.998964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9331882
• LogD (pH = 7.4): 2.4407666
• Log P: 2.4532125
• 摩尔折射率: 118.2277 cm^3
• 极化性: 36.190517 Å^3
• 极化表面积: 68.52 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: 2.77
• LOG S: -3.92
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5