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

• ChemBase编号: 561241
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: n1(nc(c(c1C)CC)C)CCNc1nc(c2cnccc2)ccn1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C18H22N6/c1-4-16-13(2)23-24(14(16)3)11-10-21-18-20-9-7-17(22-18)15-6-5-8-19-12-15/h5-9,12H,4,10-11H2,1-3H3,(H,20,21,22)
• InChIKey: FXOBATMJEXUDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.933971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5060058
• LogD (pH = 7.4): 2.5348282
• Log P: 2.5352054
• 摩尔折射率: 107.8452 cm^3
• 极化性: 36.876522 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 2.85
• LOG S: -4.46
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6