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

• ChemBase编号: 507442
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: N1(C2(CNc3ncncc3)CCCC2)CCCCC1
• Canonical SMILES: C1CCN(CC1)C1(CCCC1)CNc1ccncn1
• InChI: InChI=1S/C15H24N4/c1-4-10-19(11-5-1)15(7-2-3-8-15)12-17-14-6-9-16-13-18-14/h6,9,13H,1-5,7-8,10-12H2,(H,16,17,18)
• InChIKey: DUYXQQAABLSVDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.2644525
• 摩尔折射率: 79.6935 cm^3
• 极化性: 30.002626 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.39947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2275972
• LogD (pH = 7.4): 0.14411196

Provided by Chembridge

• Log P: 2.92
• LOG S: -1.73
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1