1-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}cycloheptane-1-carboxamide

• ChemBase编号: 594055
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12nc(nc(c1cnn2C)NC1(C(=O)N)CCCCCC1)c1ccncc1
• Canonical SMILES: NC(=O)C1(CCCCCC1)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H23N7O/c1-26-17-14(12-22-26)16(23-15(24-17)13-6-10-21-11-7-13)25-19(18(20)27)8-4-2-3-5-9-19/h6-7,10-12H,2-5,8-9H2,1H3,(H2,20,27)(H,23,24,25)
• InChIKey: CSSXNYKSVIEKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}cycloheptane-1-carboxamide
• IUPAC传统名: 1-{[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}cycloheptane-1-carboxamide
• 别名: 1-{[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}cycloheptanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.95757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0192838
• LogD (pH = 7.4): 2.0213478
• Log P: 2.0213742
• 摩尔折射率: 125.2293 cm^3
• 极化性: 39.68127 Å^3
• 极化表面积: 111.61 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: 2
• Log P: 0.47
• LOG S: -2.27
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4