N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidin-2-amine

• ChemBase编号: 616308
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: N1(C2(CNc3ncccn3)CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNc1ncccn1
• InChI: InChI=1S/C15H25N5/c1-19-9-11-20(12-10-19)15(5-2-3-6-15)13-18-14-16-7-4-8-17-14/h4,7-8H,2-3,5-6,9-13H2,1H3,(H,16,17,18)
• InChIKey: NNIXRGXNBCFDIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidin-2-amine
• 别名: N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.010234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.571415
• LogD (pH = 7.4): 0.17172548
• Log P: 1.3455343
• 摩尔折射率: 83.2341 cm^3
• 极化性: 31.532633 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.05
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4