4-cyclopentyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 494472
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c1(nc(C2CCCC2)ccn1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H23N5/c1-11(9-14-10-12(2)20-21-14)18-16-17-8-7-15(19-16)13-5-3-4-6-13/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,20,21)(H,17,18,19)
• InChIKey: LZDJGETVROLAAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.924056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5417757
• LogD (pH = 7.4): 2.5579574
• Log P: 2.5581665
• 摩尔折射率: 86.108 cm^3
• 极化性: 31.686035 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: 3.27
• LOG S: -4.07
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5