1,3,6-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

• ChemBase编号: 601328
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(c(nn1C)C)c(C(=O)NCC1Cc3c(OCC1)cccc3)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NCC2CCOc3c(C2)cccc3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H24N4O2/c1-13-10-17(19-14(2)24-25(3)20(19)23-13)21(26)22-12-15-8-9-27-18-7-5-4-6-16(18)11-15/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,22,26)
• InChIKey: OJZKSSHUFBIEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
• IUPAC传统名: 1,3,6-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
• 别名: 1,3,6-trimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.52
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.12

JChem

• 摩尔折射率: 115.4147 cm^3
• 极化性: 39.95609 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
• Acid pKa: 14.650186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0981734
• LogD (pH = 7.4): 2.0983002
• Log P: 2.0983016