7-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 534257
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12n(ncc1CNC(=O)C1Cc3c(OC1)cc(cc3)OC)cccn2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H18N4O3/c1-24-15-4-3-12-7-13(11-25-16(12)8-15)18(23)20-9-14-10-21-22-6-2-5-19-17(14)22/h2-6,8,10,13H,7,9,11H2,1H3,(H,20,23)
• InChIKey: SQFFAZZLQJCJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.697259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3419272
• LogD (pH = 7.4): 1.3419455
• Log P: 1.3419458
• 摩尔折射率: 102.028 cm^3
• 极化性: 34.880924 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: 0.61
• LOG S: -2.19
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4