N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 688290
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(c(nn1C)C)c(C(=O)NCC1Cc3c(OC1)cc(cc3)OC)cc(n2)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C21H24N4O3/c1-12-7-17(19-13(2)24-25(3)20(19)23-12)21(26)22-10-14-8-15-5-6-16(27-4)9-18(15)28-11-14/h5-7,9,14H,8,10-11H2,1-4H3,(H,22,26)
• InChIKey: KIWVLMZUEYAPHI-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]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.64902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5374902
• LogD (pH = 7.4): 1.5376168
• Log P: 1.5376185
• 摩尔折射率: 117.1781 cm^3
• 极化性: 40.639206 Å^3
• 极化表面积: 78.27 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: 2.5
• LOG S: -4.11
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 4