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

• ChemBase编号: 692640
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12c(c(nc(n1)CC)NCC1(COCC)CCC1)cnn2C
• Canonical SMILES: CCOCC1(CCC1)CNc1nc(CC)nc2c1cnn2C
• InChI: InChI=1S/C16H25N5O/c1-4-13-19-14(12-9-18-21(3)15(12)20-13)17-10-16(7-6-8-16)11-22-5-2/h9H,4-8,10-11H2,1-3H3,(H,17,19,20)
• InChIKey: JKTLSDHPFWNNPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.020245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2925408
• LogD (pH = 7.4): 2.4461217
• Log P: 2.4484818
• 摩尔折射率: 99.8802 cm^3
• 极化性: 33.39094 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.28
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7