4-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 840363
• 分子式: C16H17F2N5O2
• 平均质量: 349.3352864
• 单一同位素质量: 349.13503125
• SMILES: n1c(cc(nc1N)c1cc2OC(Oc2cc1)(F)F)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C16H17F2N5O2/c1-22-4-6-23(7-5-22)14-9-11(20-15(19)21-14)10-2-3-12-13(8-10)25-16(17,18)24-12/h2-3,8-9H,4-7H2,1H3,(H2,19,20,21)
• InChIKey: GVACBQFNHGXWTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(2,2-difluoro-1,3-benzodioxol-5-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• LOG S: -3.24
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1
• Log P: 2.93

JChem

• 摩尔折射率: 86.7619 cm^3
• 极化性: 33.70416 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.73343
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.48402554
• LogD (pH = 7.4): 3.0473983
• Log P: 3.49827