6-tert-butyl-N-{[1-(methoxymethyl)cyclopropyl]methyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 391199
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c12nc(nc(c1cnn2C)NCC1(CC1)COC)C(C)(C)C
• Canonical SMILES: COCC1(CC1)CNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C16H25N5O/c1-15(2,3)14-19-12(11-8-18-21(4)13(11)20-14)17-9-16(6-7-16)10-22-5/h8H,6-7,9-10H2,1-5H3,(H,17,19,20)
• InChIKey: ALPWDFKFPIDKEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.961231
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8049316
• LogD (pH = 7.4): 2.8050327
• Log P: 2.8050342
• 摩尔折射率: 99.6061 cm^3
• 极化性: 33.390427 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: 1.8
• LOG S: -2.95
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6