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

• ChemBase编号: 478429
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(c(nn1C)C)c(C(=O)NCC1Cc3c(OC1)cccc3)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NCC2COc3c(C2)cccc3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C20H22N4O2/c1-12-8-16(18-13(2)23-24(3)19(18)22-12)20(25)21-10-14-9-15-6-4-5-7-17(15)26-11-14/h4-8,14H,9-11H2,1-3H3,(H,21,25)
• InChIKey: RPBZZUARUCHZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6951615
• LogD (pH = 7.4): 1.6952882
• Log P: 1.6952899
• 摩尔折射率: 110.7149 cm^3
• 极化性: 38.114956 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.06
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3