N-[2-methyl-2-(morpholin-4-yl)propyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 851813
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C21H37N5O/c1-5-6-19-23-17(2)15-20(24-19)25-9-7-18(8-10-25)22-16-21(3,4)26-11-13-27-14-12-26/h15,18,22H,5-14,16H2,1-4H3
• InChIKey: HXWDSTCCXSZZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[2-methyl-2-(morpholin-4-yl)propyl]-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-(2-methyl-2-morpholin-4-ylpropyl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1799338
• LogD (pH = 7.4): -0.33093846
• Log P: 2.5533574
• 摩尔折射率: 112.2152 cm^3
• 极化性: 43.114635 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 2.12
• LOG S: -2.74
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 7