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

• ChemBase编号: 686030
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCC(N1CCOCC1)C
• Canonical SMILES: CC(N1CCOCC1)CNc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C17H29N5O/c1-13(22-7-9-23-10-8-22)12-19-17-11-16(20-14(2)21-17)15-3-5-18-6-4-15/h11,13,15,18H,3-10,12H2,1-2H3,(H,19,20,21)
• InChIKey: CUNZUWHBGSDTBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5239048
• LogD (pH = 7.4): -1.4947737
• Log P: 1.0734384
• 摩尔折射率: 94.3895 cm^3
• 极化性: 35.74623 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: 0.8
• LOG S: -1.21
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5