N-ethyl-5-[(4-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 561853
• 分子式: C18H23N7S
• 平均质量: 369.48712
• 单一同位素质量: 369.17356477
• SMILES: c12c(N3CCN(Cc4cnc(nc4)NCC)CC3)ncnc1scc2C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCN(CC1)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C18H23N7S/c1-3-19-18-20-8-14(9-21-18)10-24-4-6-25(7-5-24)16-15-13(2)11-26-17(15)23-12-22-16/h8-9,11-12H,3-7,10H2,1-2H3,(H,19,20,21)
• InChIKey: MMFNIPOZROTXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[(4-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[(4-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperazin-1-yl)methyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4030254
• LogD (pH = 7.4): 2.5803945
• Log P: 2.6655996
• 摩尔折射率: 108.0137 cm^3
• 极化性: 39.58304 Å^3
• 极化表面积: 70.07 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.76
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5