N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 833262
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(c(nc(n2)C)NCC2(COCC)CCC2)c(nn1C)C
• Canonical SMILES: CCOCC1(CCC1)CNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H25N5O/c1-5-22-10-16(7-6-8-16)9-17-14-13-11(2)20-21(4)15(13)19-12(3)18-14/h5-10H2,1-4H3,(H,17,18,19)
• InChIKey: CISANIVVARIIOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1,3,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[1-(ethoxymethyl)cyclobutyl]methyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.93782
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9999292
• LogD (pH = 7.4): 2.0002358
• Log P: 2.0002396
• 摩尔折射率: 99.8448 cm^3
• 极化性: 33.311665 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: 2.12
• LOG S: -3.22
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6