N-methyl-2-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanamide

• ChemBase编号: 759518
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: c12c(c(nc(n2)C)NC(C(=O)NC)CCC)c(nn1C)C
• Canonical SMILES: CCCC(C(=O)NC)Nc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C14H22N6O/c1-6-7-10(14(21)15-4)18-12-11-8(2)19-20(5)13(11)17-9(3)16-12/h10H,6-7H2,1-5H3,(H,15,21)(H,16,17,18)
• InChIKey: AOODWGJFEPHUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanamide
• IUPAC传统名: N-methyl-2-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanamide
• 别名: N~1~-methyl-N~2~-(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)norvalinamide

理论计算性质

JChem

• Acid pKa: 14.462424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1358943
• LogD (pH = 7.4): 1.1361573
• Log P: 1.1361606
• 摩尔折射率: 94.0516 cm^3
• 极化性: 30.885452 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.84
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5