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

• ChemBase编号: 601919
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c12n(nc(c1)C(=O)NCC1Cc3c(OC1)cccc3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O2/c1-12-7-13(2)23-18(21-12)9-16(22-23)19(24)20-10-14-8-15-5-3-4-6-17(15)25-11-14/h3-7,9,14H,8,10-11H2,1-2H3,(H,20,24)
• InChIKey: QEJFPFUEPHQATN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2325263
• LogD (pH = 7.4): 2.2325304
• Log P: 2.2325306
• 摩尔折射率: 105.5899 cm^3
• 极化性: 35.669548 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.55
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3