7-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase编号: 761243
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(cc2n(c1N)cnn2)N1CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: Nc1nc(cc2n1cnn2)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N6O2/c1-19(9-13-3-4-14-15(7-13)27-12-26-14)5-2-6-24(10-19)16-8-17-23-21-11-25(17)18(20)22-16/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3,(H2,20,22)
• InChIKey: RBIFATCTBCGIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC传统名: 7-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• 别名: 7-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl][1,2,4]triazolo[4,3-c]pyrimidin-5-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8238445
• LogD (pH = 7.4): 1.8616105
• Log P: 1.9535149
• 摩尔折射率: 104.739 cm^3
• 极化性: 37.963734 Å^3
• 极化表面积: 90.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -5.32
• 极化表面积: 90.8 Å^2
• 可自由旋转的化学键: 3