5-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 394179
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(c(cn[nH]1)CC)C1CCN(Cc2cnc(nc2)NCC2OCCC2)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H30N6O/c1-2-16-12-24-25-19(16)17-5-7-26(8-6-17)14-15-10-21-20(22-11-15)23-13-18-4-3-9-27-18/h10-12,17-18H,2-9,13-14H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: UBZNPFCVXPFDMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.574272
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4286724
• LogD (pH = 7.4): 1.3206297
• Log P: 1.936696
• 摩尔折射率: 109.7292 cm^3
• 极化性: 40.62358 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.69
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 7