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

• ChemBase编号: 449412
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: c12c(c(nc(n1)COC)NC1(C(=O)N)CCCC1)cnn2C
• Canonical SMILES: COCc1nc(NC2(CCCC2)C(=O)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H20N6O2/c1-20-12-9(7-16-20)11(17-10(18-12)8-22-2)19-14(13(15)21)5-3-4-6-14/h7H,3-6,8H2,1-2H3,(H2,15,21)(H,17,18,19)
• InChIKey: CQXHQHVJQGWWAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.830059
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34090284
• LogD (pH = 7.4): 0.34174266
• Log P: 0.34175354
• 摩尔折射率: 93.8509 cm^3
• 极化性: 31.037338 Å^3
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.35
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 5