N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 452592
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H20N4O3/c1-12-16(10-20-18-5-6-22-23(12)18)19(24)21-9-13-7-14-3-4-15(25-2)8-17(14)26-11-13/h3-6,8,10,13H,7,9,11H2,1-2H3,(H,21,24)
• InChIKey: OWTQKFRCLQZFKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.71098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5576005
• LogD (pH = 7.4): 1.557638
• Log P: 1.5576388
• 摩尔折射率: 107.8336 cm^3
• 极化性: 36.43607 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: 1.97
• LOG S: -3.45
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4