N-methyl-3-[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide

• ChemBase编号: 790298
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CCC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CCN(c1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C14H21N5O/c1-9-8-13(18(5)7-6-12(20)15-4)19-14(16-9)10(2)11(3)17-19/h8H,6-7H2,1-5H3,(H,15,20)
• InChIKey: ROBOCDKBVOGPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide
• IUPAC传统名: N-methyl-3-[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.622094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7578741
• LogD (pH = 7.4): 0.7581946
• Log P: 0.75819874
• 摩尔折射率: 89.1826 cm^3
• 极化性: 29.236685 Å^3
• 极化表面积: 62.53 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.1
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4