6-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 823260
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCC1COc2c(C1)cccc2OC
• InChI: InChI=1S/C20H22N4O4/c1-27-17-4-2-3-15-7-14(12-28-18(15)17)9-22-20(26)16-10-23-24-11-13(5-6-25)8-21-19(16)24/h2-4,8,10-11,14,25H,5-7,9,12H2,1H3,(H,22,26)
• InChIKey: XHBXHNYBVLFVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.814454
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.87938553
• LogD (pH = 7.4): 0.8793874
• Log P: 0.87938887
• 摩尔折射率: 114.2548 cm^3
• 极化性: 38.925674 Å^3
• 极化表面积: 97.98 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.19
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6