6-(2-aminoethyl)-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 860933
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1c(onc1CNc1nc(nc(c1)CCN)C)C1CCCC1
• Canonical SMILES: NCCc1cc(NCc2noc(n2)C2CCCC2)nc(n1)C
• InChI: InChI=1S/C15H22N6O/c1-10-18-12(6-7-16)8-13(19-10)17-9-14-20-15(22-21-14)11-4-2-3-5-11/h8,11H,2-7,9,16H2,1H3,(H,17,18,19)
• InChIKey: QOKCCTURISWCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminoethyl)-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 6-(2-aminoethyl)-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylpyrimidin-4-amine
• 别名: 6-(2-aminoethyl)-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.896936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3674836
• LogD (pH = 7.4): -0.13582648
• Log P: 2.005011
• 摩尔折射率: 86.2859 cm^3
• 极化性: 31.53922 Å^3
• 极化表面积: 102.75 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: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.09
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6