2-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase编号: 545102
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(cc(nc1C)C1CNCCC1)NCC(N1CCOCC1)(C)C
• Canonical SMILES: Cc1nc(NCC(N2CCOCC2)(C)C)cc(n1)C1CCCNC1
• InChI: InChI=1S/C18H31N5O/c1-14-21-16(15-5-4-6-19-12-15)11-17(22-14)20-13-18(2,3)23-7-9-24-10-8-23/h11,15,19H,4-10,12-13H2,1-3H3,(H,20,21,22)
• InChIKey: WRPLBSVDHHNQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-methyl-2-(morpholin-4-yl)propyl]-6-(piperidin-3-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)-6-piperidin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.926292
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4877172
• LogD (pH = 7.4): -1.020917
• Log P: 1.3743187
• 摩尔折射率: 98.8737 cm^3
• 极化性: 37.587215 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -1.74
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5