N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 858428
• 分子式: C16H26N4
• 平均质量: 274.40444
• 单一同位素质量: 274.21574685
• SMILES: N1(CCC(CC1)CCNc1ncccn1)C1CCCC1
• Canonical SMILES: C1CCC(C1)N1CCC(CC1)CCNc1ncccn1
• InChI: InChI=1S/C16H26N4/c1-2-5-15(4-1)20-12-7-14(8-13-20)6-11-19-16-17-9-3-10-18-16/h3,9-10,14-15H,1-2,4-8,11-13H2,(H,17,18,19)
• InChIKey: ZEGHITKQBXKLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]pyrimidin-2-amine
• 别名: N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.895529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0757773
• LogD (pH = 7.4): -0.43153095
• Log P: 2.4100232
• 摩尔折射率: 84.2224 cm^3
• 极化性: 31.85075 Å^3
• 极化表面积: 41.05 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: 2.77
• LOG S: -3.34
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5