2-(4-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol

• ChemBase编号: 633370
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nc(cc(n1)C)NCc1nc(on1)C1CCCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCc2noc(n2)C2CCCC2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H21N5O2/c1-12-10-16(22-18(21-12)14-8-4-5-9-15(14)25)20-11-17-23-19(26-24-17)13-6-2-3-7-13/h4-5,8-10,13,25H,2-3,6-7,11H2,1H3,(H,20,21,22)
• InChIKey: DESFNIMGNXNRDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol
• 别名: 2-(4-{[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]amino}-6-methylpyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.352251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.9540944
• LogD (pH = 7.4): 3.9196422
• Log P: 4.1172614
• 摩尔折射率: 110.9944 cm^3
• 极化性: 37.269203 Å^3
• 极化表面积: 96.96 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: 6
• 质子供体: 2
• Log P: 3.17
• LOG S: -2.85
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 5