N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 551503
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c12c(c(nc(n1)CCC)N[C@@H](c1cc(OC)ccc1)C)cnn2C
• Canonical SMILES: CCCc1nc(N[C@@H](c2cccc(c2)OC)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N5O/c1-5-7-16-21-17(15-11-19-23(3)18(15)22-16)20-12(2)13-8-6-9-14(10-13)24-4/h6,8-12H,5,7H2,1-4H3,(H,20,21,22)/t12-/m1/s1
• InChIKey: MZHALKMUHJOLMJ-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.139574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4118023
• LogD (pH = 7.4): 3.5372345
• Log P: 3.5390956
• 摩尔折射率: 107.7602 cm^3
• 极化性: 36.326946 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.28
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6