N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 654150
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1cn(nc1)CC)CC
• Canonical SMILES: CCN(c1nc(C)nc2c1ccs2)Cc1cnn(c1)CC
• InChI: InChI=1S/C15H19N5S/c1-4-19(9-12-8-16-20(5-2)10-12)14-13-6-7-21-15(13)18-11(3)17-14/h6-8,10H,4-5,9H2,1-3H3
• InChIKey: NBIYIKGMPVALGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-2-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2639074
• LogD (pH = 7.4): 3.363407
• Log P: 3.364839
• 摩尔折射率: 98.3947 cm^3
• 极化性: 32.48091 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.17
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5