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

• ChemBase编号: 840480
• 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)NCCc1nc(on1)C1CCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCc2noc(n2)C2CCC2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H21N5O2/c1-12-11-17(22-18(21-12)14-7-2-3-8-15(14)25)20-10-9-16-23-19(26-24-16)13-5-4-6-13/h2-3,7-8,11,13,25H,4-6,9-10H2,1H3,(H,20,21,22)
• InChIKey: USBCDCNXMLJZQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.358789
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.690069
• LogD (pH = 7.4): 3.6869729
• Log P: 3.8683562
• 摩尔折射率: 111.0928 cm^3
• 极化性: 37.192894 Å^3
• 极化表面积: 96.96 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: 2.91
• LOG S: -3.11
• 极化表面积: 96.96 Å^2
• 可自由旋转的化学键: 6