N-ethyl-2-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 524621
• 分子式: C15H16N4S
• 平均质量: 284.37934
• 单一同位素质量: 284.10956753
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(c1nc(C)nc2c1ccs2)Cc1ccncc1
• InChI: InChI=1S/C15H16N4S/c1-3-19(10-12-4-7-16-8-5-12)14-13-6-9-20-15(13)18-11(2)17-14/h4-9H,3,10H2,1-2H3
• InChIKey: KRSPHLSLSHTDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-methyl-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-ethyl-2-methyl-N-(pyridin-4-ylmethyl)thieno[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): 3.2267923
• LogD (pH = 7.4): 3.4354928
• Log P: 3.438561
• 摩尔折射率: 82.5858 cm^3
• 极化性: 31.168953 Å^3
• 极化表面积: 41.91 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: 0
• Log P: 3.1
• LOG S: -2.62
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4