2-[4-methyl-6-({2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amino)pyrimidin-2-yl]phenol

• ChemBase编号: 366818
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(cc(n1)C)NCCc1nc(on1)C1OCCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCc2noc(n2)C2CCCO2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H21N5O3/c1-12-11-17(22-18(21-12)13-5-2-3-6-14(13)25)20-9-8-16-23-19(27-24-16)15-7-4-10-26-15/h2-3,5-6,11,15,25H,4,7-10H2,1H3,(H,20,21,22)
• InChIKey: SRQOSCMSXNSSLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.358789
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8748481
• LogD (pH = 7.4): 2.871752
• Log P: 3.0531354
• 摩尔折射率: 112.8323 cm^3
• 极化性: 37.98012 Å^3
• 极化表面积: 106.19 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: 7
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.15
• 极化表面积: 106.19 Å^2
• 可自由旋转的化学键: 6