4-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 458892
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1[nH]c(c(c1C)CCNc1nc(C2CCCC2)ccn1)C
• Canonical SMILES: Cc1[nH]nc(c1CCNc1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C16H23N5/c1-11-14(12(2)21-20-11)7-9-17-16-18-10-8-15(19-16)13-5-3-4-6-13/h8,10,13H,3-7,9H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: BJAZPEBRBNAXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.680395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.631989
• LogD (pH = 7.4): 2.649625
• Log P: 2.6498532
• 摩尔折射率: 86.851 cm^3
• 极化性: 31.608427 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.18
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5