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

• ChemBase编号: 525094
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12nc(nc(c1cnn2C)NC1CCN(C(=O)NCC)CC1)C1CCCC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-3-20-19(27)26-10-8-14(9-11-26)22-17-15-12-21-25(2)18(15)24-16(23-17)13-6-4-5-7-13/h12-14H,3-11H2,1-2H3,(H,20,27)(H,22,23,24)
• InChIKey: LUPIOVXXVGNGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-N-ethylpiperidine-1-carboxamide
• 别名: 4-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.827828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7473124
• LogD (pH = 7.4): 1.7474284
• Log P: 1.7474298
• 摩尔折射率: 117.6832 cm^3
• 极化性: 39.851337 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -4.67
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 4