4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 722820
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)c1ccnc(n1)N)C
• InChI: InChI=1S/C17H26N6/c1-4-23-13(3)15(12(2)21-23)11-22-9-6-14(7-10-22)16-5-8-19-17(18)20-16/h5,8,14H,4,6-7,9-11H2,1-3H3,(H2,18,19,20)
• InChIKey: XOWWFFNQGBOWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: 4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5229107
• LogD (pH = 7.4): 0.23640728
• Log P: 1.3576641
• 摩尔折射率: 105.6923 cm^3
• 极化性: 34.971485 Å^3
• 极化表面积: 72.86 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: 1
• Log P: 0.8
• LOG S: -1.17
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 4