5-ethyl-2,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 565933
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1nc(sc1)C)CC
• Canonical SMILES: CCc1cc(NCc2csc(n2)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H19N5S/c1-5-12-6-14(16-7-13-8-21-11(4)17-13)20-15(18-12)9(2)10(3)19-20/h6,8,16H,5,7H2,1-4H3
• InChIKey: DQLAUZFYSDNIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-2,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2782257
• LogD (pH = 7.4): 2.2795253
• Log P: 2.2795417
• 摩尔折射率: 95.8113 cm^3
• 极化性: 31.628866 Å^3
• 极化表面积: 55.11 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: 3.0
• LOG S: -3.96
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4