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

• ChemBase编号: 732261
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(nc(cc1N1CCC(NCC2COCC2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)NCC1COCC1
• InChI: InChI=1S/C20H33N5O2/c1-2-17-13-19(23-20(22-17)25-8-11-26-12-9-25)24-6-3-18(4-7-24)21-14-16-5-10-27-15-16/h13,16,18,21H,2-12,14-15H2,1H3
• InChIKey: XRKOUGOJUABPER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0601437
• LogD (pH = 7.4): -1.3844057
• Log P: 1.8150054
• 摩尔折射率: 108.882 cm^3
• 极化性: 40.93265 Å^3
• 极化表面积: 62.75 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: 1.71
• LOG S: -2.39
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 6