1-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}cyclopentane-1-carboxamide

• ChemBase编号: 669579
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(c(nc(n1)c1ncccc1)NC1(C(=O)N)CCCC1)c(nn2C)C
• Canonical SMILES: NC(=O)C1(CCCC1)Nc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C18H21N7O/c1-11-13-15(23-18(17(19)26)8-4-5-9-18)21-14(12-7-3-6-10-20-12)22-16(13)25(2)24-11/h3,6-7,10H,4-5,8-9H2,1-2H3,(H2,19,26)(H,21,22,23)
• InChIKey: AWPMZJVEQYAJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}cyclopentane-1-carboxamide
• IUPAC传统名: 1-{[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]amino}cyclopentane-1-carboxamide
• 别名: 1-{[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.79019
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7686034
• LogD (pH = 7.4): 1.7687349
• Log P: 1.7687367
• 摩尔折射率: 120.2468 cm^3
• 极化性: 37.770847 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: -0.02
• LOG S: -3.06
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 4