N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 656813
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCC1Cc2c(OC1)c(OC)ccc2)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C20H22N4O3/c1-12-7-18-22-16(8-13(2)24(18)23-12)20(25)21-10-14-9-15-5-4-6-17(26-3)19(15)27-11-14/h4-8,14H,9-11H2,1-3H3,(H,21,25)
• InChIKey: KCNAPFWJMLGSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.174449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.074669
• LogD (pH = 7.4): 2.0748568
• Log P: 2.0748591
• 摩尔折射率: 112.0531 cm^3
• 极化性: 38.19946 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: 2.45
• LOG S: -3.96
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4