N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2-methylpropanamide

• ChemBase编号: 627115
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNC(=O)C(C)C)CC
• Canonical SMILES: CCc1cc(NCCNC(=O)C(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H25N5O/c1-6-13-9-14(17-7-8-18-16(22)10(2)3)21-15(19-13)11(4)12(5)20-21/h9-10,17H,6-8H2,1-5H3,(H,18,22)
• InChIKey: ZFKXDKNEWLIUBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2-methylpropanamide
• IUPAC传统名: N-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-2-methylpropanamide
• 别名: N-{2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.544175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9568026
• LogD (pH = 7.4): 1.9571202
• Log P: 1.9571242
• 摩尔折射率: 98.6668 cm^3
• 极化性: 32.91192 Å^3
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.28
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6