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

• ChemBase编号: 563085
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O3/c24-6-5-13-8-20-18-16(10-22-23(18)11-13)19(25)21-9-14-7-15-3-1-2-4-17(15)26-12-14/h1-4,8,10-11,14,24H,5-7,9,12H2,(H,21,25)
• InChIKey: VROZNXNJQNLEAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.814454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0370568
• LogD (pH = 7.4): 1.0370586
• Log P: 1.0370601
• 摩尔折射率: 107.7916 cm^3
• 极化性: 36.38551 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.12
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5