N-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 759946
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: c12c(sc(c2CC)C)ncnc1NC1CCNCC1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)NC1CCNCC1
• InChI: InChI=1S/C14H20N4S/c1-3-11-9(2)19-14-12(11)13(16-8-17-14)18-10-4-6-15-7-5-10/h8,10,15H,3-7H2,1-2H3,(H,16,17,18)
• InChIKey: MBYHIQUGWMSMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: 5-ethyl-6-methyl-N-piperidin-4-ylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.566675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6179673
• LogD (pH = 7.4): 0.11251743
• Log P: 2.608067
• 摩尔折射率: 81.3772 cm^3
• 极化性: 30.553179 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -2.6
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3