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

• ChemBase编号: 456614
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1cnn2c1ncc(c2)C
• InChI: InChI=1S/C19H20N4O3/c1-12-7-20-18-15(9-22-23(18)10-12)19(24)21-8-13-6-14-4-3-5-16(25-2)17(14)26-11-13/h3-5,7,9-10,13H,6,8,11H2,1-2H3,(H,21,24)
• InChIKey: HOQQNLNRDCYJEW-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]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.825479
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8714955
• LogD (pH = 7.4): 1.8714974
• Log P: 1.8714988
• 摩尔折射率: 107.7251 cm^3
• 极化性: 36.44328 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: 2.72
• LOG S: -4.09
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4