4-cyclopentyl-N-[2-(3-methylpiperidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 358332
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: n1c(nccc1C1CCCC1)NCCN1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H28N4/c1-14-5-4-11-21(13-14)12-10-19-17-18-9-8-16(20-17)15-6-2-3-7-15/h8-9,14-15H,2-7,10-13H2,1H3,(H,18,19,20)
• InChIKey: ATPQLRNGNQZWTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[2-(3-methylpiperidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[2-(3-methylpiperidin-1-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[2-(3-methylpiperidin-1-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.376718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17849992
• LogD (pH = 7.4): 1.8708205
• Log P: 3.235587
• 摩尔折射率: 88.6875 cm^3
• 极化性: 33.61437 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: 4.08
• LOG S: -3.78
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5