N-(1,4-dioxan-2-ylmethyl)-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 783825
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCC1OCCOC1
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCC1OCCOC1)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-13-14(2)22-23-18(20-11-16-12-24-8-9-25-16)10-17(21-19(13)23)15-6-4-3-5-7-15/h3-7,10,16,20H,8-9,11-12H2,1-2H3
• InChIKey: QCLQYQVDDGDQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-2,3-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6869266
• LogD (pH = 7.4): 2.6871967
• Log P: 2.6872
• 摩尔折射率: 107.4058 cm^3
• 极化性: 37.85807 Å^3
• 极化表面积: 60.68 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.08
• 极化表面积: 60.68 Å^2
• 可自由旋转的化学键: 4