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

• ChemBase编号: 489228
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: c1(n(cnn1)C1CCCC1)C(Nc1nc(ccn1)C)C
• Canonical SMILES: Cc1ccnc(n1)NC(c1nncn1C1CCCC1)C
• InChI: InChI=1S/C14H20N6/c1-10-7-8-15-14(17-10)18-11(2)13-19-16-9-20(13)12-5-3-4-6-12/h7-9,11-12H,3-6H2,1-2H3,(H,15,17,18)
• InChIKey: SIJQBTACGDIZIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.267191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1763761
• LogD (pH = 7.4): 1.1982428
• Log P: 1.1985298
• 摩尔折射率: 80.368 cm^3
• 极化性: 29.059278 Å^3
• 极化表面积: 68.52 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: 0.85
• LOG S: -1.92
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4