5-ethyl-2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 668144
• 分子式: C16H20N4S
• 平均质量: 300.4218
• 单一同位素质量: 300.14086766
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1sc(cc1)C)CC
• Canonical SMILES: CCc1cc(NCc2ccc(s2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H20N4S/c1-5-13-8-15(17-9-14-7-6-10(2)21-14)20-16(18-13)11(3)12(4)19-20/h6-8,17H,5,9H2,1-4H3
• InChIKey: MWALDJWNDNFWMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(5-methyl-2-thienyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9746351
• LogD (pH = 7.4): 3.9749506
• Log P: 3.9749546
• 摩尔折射率: 98.6306 cm^3
• 极化性: 32.494606 Å^3
• 极化表面积: 42.22 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: 2
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.02
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 4