4-cyclopentyl-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidin-2-amine

• ChemBase编号: 362815
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(nc(C2CCCC2)ccn1)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(c1nccc(n1)C1CCCC1)Cc1ncc[nH]1
• InChI: InChI=1S/C14H19N5/c1-19(10-13-15-8-9-16-13)14-17-7-6-12(18-14)11-4-2-3-5-11/h6-9,11H,2-5,10H2,1H3,(H,15,16)
• InChIKey: NEUQKRBQILBRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidin-2-amine
• 别名: 4-cyclopentyl-N-(1H-imidazol-2-ylmethyl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.607166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6774545
• LogD (pH = 7.4): 2.291221
• Log P: 2.3160386
• 摩尔折射率: 75.184 cm^3
• 极化性: 28.167376 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.28
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4