4-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidine

• ChemBase编号: 709520
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c12c(c(C(=O)N3CCC(c4n(ccn4)C(C)C)CC3)cc(n2)C)c(nn1C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCC(CC2)c2nccn2C(C)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C21H28N6O/c1-13(2)27-11-8-22-19(27)16-6-9-26(10-7-16)21(28)17-12-14(3)23-20-18(17)15(4)24-25(20)5/h8,11-13,16H,6-7,9-10H2,1-5H3
• InChIKey: QNLDJMGOHJINND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(propan-2-yl)-1H-imidazol-2-yl]-1-{1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbonyl}piperidine
• IUPAC传统名: 4-(1-isopropylimidazol-2-yl)-1-{1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl}piperidine
• 别名: 4-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,3,6-trimethyl-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73280257
• LogD (pH = 7.4): 1.3727951
• Log P: 1.401862
• 摩尔折射率: 120.3954 cm^3
• 极化性: 41.540356 Å^3
• 极化表面积: 68.84 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: 0
• Log P: 0.96
• LOG S: -2.79
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3