N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-cyclobutyl-6-methylpyrimidin-2-amine

• ChemBase编号: 588329
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(onc1CNc1nc(cc(n1)C)C1CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nc(NCc2noc(n2)c2ccc3c(c2)OCO3)nc(c1)C1CCC1
• InChI: InChI=1S/C19H19N5O3/c1-11-7-14(12-3-2-4-12)22-19(21-11)20-9-17-23-18(27-24-17)13-5-6-15-16(8-13)26-10-25-15/h5-8,12H,2-4,9-10H2,1H3,(H,20,21,22)
• InChIKey: QSPQIFICOCPLEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-cyclobutyl-6-methylpyrimidin-2-amine
• IUPAC传统名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-cyclobutyl-6-methylpyrimidin-2-amine
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-cyclobutyl-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.516057
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4003274
• LogD (pH = 7.4): 3.4742064
• Log P: 3.4752376
• 摩尔折射率: 109.6532 cm^3
• 极化性: 37.32022 Å^3
• 极化表面积: 95.19 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: 7
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.73
• 极化表面积: 95.19 Å^2
• 可自由旋转的化学键: 5