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

• ChemBase编号: 344840
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: c12c(c(nc(n2)C)N(CCC(=O)NC)C)c(nn1C)C
• Canonical SMILES: CNC(=O)CCN(c1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C13H20N6O/c1-8-11-12(18(4)7-6-10(20)14-3)15-9(2)16-13(11)19(5)17-8/h6-7H2,1-5H3,(H,14,20)
• InChIKey: XFNQGRBYOGVSGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.629662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41953775
• LogD (pH = 7.4): 0.5331286
• Log P: 0.5347884
• 摩尔折射率: 89.3669 cm^3
• 极化性: 29.048975 Å^3
• 极化表面积: 75.94 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: 1
• Log P: -0.97
• LOG S: -1.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4