4-cyclopentyl-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 717573
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1nc(cn1CCNc1nc(C2CCCC2)ccn1)C
• Canonical SMILES: Cc1nnn(c1)CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C14H20N6/c1-11-10-20(19-18-11)9-8-16-14-15-7-6-13(17-14)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9H2,1H3,(H,15,16,17)
• InChIKey: QOBNCSQWEQJBPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9678946
• LogD (pH = 7.4): 1.9815022
• Log P: 1.9816786
• 摩尔折射率: 89.9957 cm^3
• 极化性: 28.98248 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.19
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5