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

• ChemBase编号: 852045
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: N1(C2(CNc3ncncc3)CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNc1ccncn1
• InChI: InChI=1S/C15H25N5/c1-19-8-10-20(11-9-19)15(5-2-3-6-15)12-17-14-4-7-16-13-18-14/h4,7,13H,2-3,5-6,8-12H2,1H3,(H,16,17,18)
• InChIKey: PLPSVGFAZOEPRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.399343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8306632
• LogD (pH = 7.4): 0.028512422
• Log P: 1.2612058
• 摩尔折射率: 83.6016 cm^3
• 极化性: 31.528324 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: 0.99
• LOG S: -0.32
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4