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

• ChemBase编号: 702748
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(cc(ncn1)NCCC1COCCC1)N1CCCCC1
• Canonical SMILES: C1CCC(CO1)CCNc1ncnc(c1)N1CCCCC1
• InChI: InChI=1S/C16H26N4O/c1-2-8-20(9-3-1)16-11-15(18-13-19-16)17-7-6-14-5-4-10-21-12-14/h11,13-14H,1-10,12H2,(H,17,18,19)
• InChIKey: XBMSVAFTPIEIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(oxan-3-yl)ethyl]-6-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(oxan-3-yl)ethyl]-6-(piperidin-1-yl)pyrimidin-4-amine
• 别名: 6-piperidin-1-yl-N-[2-(tetrahydro-2H-pyran-3-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1000404
• LogD (pH = 7.4): 2.3732271
• Log P: 2.536194
• 摩尔折射率: 88.0082 cm^3
• 极化性: 32.14291 Å^3
• 极化表面积: 50.28 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.2
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5