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

• ChemBase编号: 518099
• 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)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C19H20N4O3/c24-8-7-13-9-20-18-16(11-22-23(18)12-13)19(25)21-10-15-6-5-14-3-1-2-4-17(14)26-15/h1-4,9,11-12,15,24H,5-8,10H2,(H,21,25)/t15-/m1/s1
• InChIKey: BLFQXMYFOLOPNB-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.783856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4368709
• LogD (pH = 7.4): 1.4368726
• Log P: 1.4368743
• 摩尔折射率: 107.4526 cm^3
• 极化性: 36.31254 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: 1.65
• LOG S: -3.18
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 5