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

• ChemBase编号: 517146
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1c(nc(cc1N1CCC(NCc2nocc2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)NCc1nocc1
• InChI: InChI=1S/C19H28N6O2/c1-2-15-13-18(22-19(21-15)25-8-11-26-12-9-25)24-6-3-16(4-7-24)20-14-17-5-10-27-23-17/h5,10,13,16,20H,2-4,6-9,11-12,14H2,1H3
• InChIKey: GNYUVLFAUSURLE-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-(1,2-oxazol-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-N-(1,2-oxazol-3-ylmethyl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-N-(isoxazol-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): -2.0908656
• LogD (pH = 7.4): 0.96844167
• Log P: 1.9667209
• 摩尔折射率: 105.8207 cm^3
• 极化性: 39.19583 Å^3
• 极化表面积: 79.55 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: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.21
• 极化表面积: 79.55 Å^2
• 可自由旋转的化学键: 6