N-{3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 857957
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(noc1COc1cc(Nc2nc(cc(n2)C)C)ccc1)C1CC1
• Canonical SMILES: Cc1cc(C)nc(n1)Nc1cccc(c1)OCc1onc(n1)C1CC1
• InChI: InChI=1S/C18H19N5O2/c1-11-8-12(2)20-18(19-11)21-14-4-3-5-15(9-14)24-10-16-22-17(23-25-16)13-6-7-13/h3-5,8-9,13H,6-7,10H2,1-2H3,(H,19,20,21)
• InChIKey: NHEQJIZJDWGRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-{3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-4,6-dimethylpyrimidin-2-amine
• 别名: N-{3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.22171
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0593476
• LogD (pH = 7.4): 3.0711348
• Log P: 3.0712879
• 摩尔折射率: 93.38 cm^3
• 极化性: 34.757217 Å^3
• 极化表面积: 85.96 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: 1
• Log P: 2.33
• LOG S: -3.65
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6