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

• ChemBase编号: 822998
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1c(nc(cc1N1CCC(NCc2cnccc2)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C21H30N6O/c1-2-18-14-20(25-21(24-18)27-10-12-28-13-11-27)26-8-5-19(6-9-26)23-16-17-4-3-7-22-15-17/h3-4,7,14-15,19,23H,2,5-6,8-13,16H2,1H3
• InChIKey: WKWRMVDAFMAFFV-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-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-N-(pyridin-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): -2.477792
• LogD (pH = 7.4): 0.090352416
• Log P: 2.3030312
• 摩尔折射率: 112.744 cm^3
• 极化性: 42.286713 Å^3
• 极化表面积: 66.41 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: 2.16
• LOG S: -1.52
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6