2-methyl-N-[2-(oxolan-3-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 504684
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1c(cc(nc1C)C1CCNCC1)NCCC1COCC1
• Canonical SMILES: Cc1nc(NCCC2COCC2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C16H26N4O/c1-12-19-15(14-3-6-17-7-4-14)10-16(20-12)18-8-2-13-5-9-21-11-13/h10,13-14,17H,2-9,11H2,1H3,(H,18,19,20)
• InChIKey: KDAOCSCEMNUZKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(oxolan-3-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(oxolan-3-yl)ethyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-4-yl-N-[2-(tetrahydrofuran-3-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1787038
• LogD (pH = 7.4): -1.2017224
• Log P: 1.2971822
• 摩尔折射率: 86.1706 cm^3
• 极化性: 32.377766 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.31
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 5