1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-(1,2-oxazol-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 484200
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1c(nc(cc1N1CCC(NCc2nocc2)CC1)CC)N1CCCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCCC1)N1CCC(CC1)NCc1nocc1
• InChI: InChI=1S/C20H30N6O/c1-2-16-14-19(23-20(22-16)26-9-4-3-5-10-26)25-11-6-17(7-12-25)21-15-18-8-13-27-24-18/h8,13-14,17,21H,2-7,9-12,15H2,1H3
• InChIKey: QLMMTBAJIZAJIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-(1,2-oxazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(piperidin-1-yl)pyrimidin-4-yl]-N-(1,2-oxazol-3-ylmethyl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-piperidin-1-ylpyrimidin-4-yl)-N-(isoxazol-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0445482
• LogD (pH = 7.4): 2.0128055
• Log P: 3.0355875
• 摩尔折射率: 108.8882 cm^3
• 极化性: 40.32305 Å^3
• 极化表面积: 70.32 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.51
• 极化表面积: 70.32 Å^2
• 可自由旋转的化学键: 6