N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 844685
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(c(nc(n1)CCC)NCc1c(cc3c(c1)OCCO3)OC)cnn2C
• Canonical SMILES: CCCc1nc(NCc2cc3OCCOc3cc2OC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H23N5O3/c1-4-5-17-22-18(13-11-21-24(2)19(13)23-17)20-10-12-8-15-16(9-14(12)25-3)27-7-6-26-15/h8-9,11H,4-7,10H2,1-3H3,(H,20,22,23)
• InChIKey: IMQQREOVEWEVGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.590433
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4288607
• LogD (pH = 7.4): 2.560931
• Log P: 2.5629072
• 摩尔折射率: 114.2988 cm^3
• 极化性: 38.810024 Å^3
• 极化表面积: 83.32 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: 2.41
• LOG S: -4.83
• 极化表面积: 83.32 Å^2
• 可自由旋转的化学键: 6