N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 538178
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(C(Nc2nc(c3c(nc(cc3)C)C)ccn2)C)c([nH]nc1C)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H22N6/c1-10-6-7-15(11(2)20-10)16-8-9-19-18(22-16)21-12(3)17-13(4)23-24-14(17)5/h6-9,12H,1-5H3,(H,23,24)(H,19,21,22)
• InChIKey: PNFDIQOQXJSXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.013734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5631686
• LogD (pH = 7.4): 2.044159
• Log P: 2.0556068
• 摩尔折射率: 97.1124 cm^3
• 极化性: 36.875565 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.9
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4