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

• ChemBase编号: 671639
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nc(cc(n1)C)N(Cc1nc(no1)C1CC1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H19N5O2/c1-11-9-15(20-18(19-11)13-5-3-4-6-14(13)24)23(2)10-16-21-17(22-25-16)12-7-8-12/h3-6,9,12,24H,7-8,10H2,1-2H3
• InChIKey: DRJIHRNRLAZURY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.34391
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8053503
• LogD (pH = 7.4): 3.7286963
• Log P: 3.94732
• 摩尔折射率: 106.0272 cm^3
• 极化性: 35.430412 Å^3
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.38
• 极化表面积: 88.17 Å^2
• 可自由旋转的化学键: 5