2-(3-cyclopentyl-5-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 783897
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(n(nc1C1CCCC1)CCO)c1cnc(nc1)NC(C)C
• Canonical SMILES: OCCn1nc(nc1c1cnc(nc1)NC(C)C)C1CCCC1
• InChI: InChI=1S/C16H24N6O/c1-11(2)19-16-17-9-13(10-18-16)15-20-14(12-5-3-4-6-12)21-22(15)7-8-23/h9-12,23H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: IVDDSAMOPWYYTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopentyl-5-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-{3-cyclopentyl-5-[2-(isopropylamino)pyrimidin-5-yl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{3-cyclopentyl-5-[2-(isopropylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 14.924028
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0703328
• LogD (pH = 7.4): 2.0705492
• Log P: 2.070552
• 摩尔折射率: 112.7265 cm^3
• 极化性: 34.030457 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.86
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6