2-methyl-N-[(3-methyloxetan-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 735424
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n12c(nc(cc1NCC1(COC1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCC1(C)COC1)c1ccccc1
• InChI: InChI=1S/C18H20N4O/c1-13-8-17-20-15(14-6-4-3-5-7-14)9-16(22(17)21-13)19-10-18(2)11-23-12-18/h3-9,19H,10-12H2,1-2H3
• InChIKey: SLEQGVTZMIUHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3-methyloxetan-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2-methyl-N-[(3-methyloxetan-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2-methyl-N-[(3-methyl-3-oxetanyl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6016278
• LogD (pH = 7.4): 2.6019487
• Log P: 2.6019528
• 摩尔折射率: 100.758 cm^3
• 极化性: 35.41864 Å^3
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.87
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 4