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

• ChemBase编号: 346154
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1n(cc(c1)C)CCNc1nc(C2CCCC2)ccn1
• Canonical SMILES: Cc1cnn(c1)CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C15H21N5/c1-12-10-18-20(11-12)9-8-17-15-16-7-6-14(19-15)13-4-2-3-5-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,16,17,19)
• InChIKey: USCWZUIVWURMRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.146393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.730706
• LogD (pH = 7.4): 2.7444277
• Log P: 2.7446055
• 摩尔折射率: 92.0884 cm^3
• 极化性: 29.846928 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.89
• LOG S: -3.65
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5