N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 346929
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H18N4O3/c1-12-8-20-17-14(9-21-22(17)10-12)18(23)19-7-6-13-11-24-15-4-2-3-5-16(15)25-13/h2-5,8-10,13H,6-7,11H2,1H3,(H,19,23)
• InChIKey: CMXURBVFLCIONL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.829269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6752872
• LogD (pH = 7.4): 1.6752892
• Log P: 1.6752906
• 摩尔折射率: 102.3719 cm^3
• 极化性: 34.610237 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.16
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4