N-[(2-fluorophenyl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 544139
• 分子式: C19H21FN4S
• 平均质量: 356.4602432
• 单一同位素质量: 356.14709591
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCc2c(F)cccc2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCc2ccccc2F)c2c(n1)scc2
• InChI: InChI=1S/C19H21FN4S/c1-13-22-18(16-8-11-25-19(16)23-13)24-9-6-15(7-10-24)21-12-14-4-2-3-5-17(14)20/h2-5,8,11,15,21H,6-7,9-10,12H2,1H3
• InChIKey: PFVMNGQYDPCTCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8566054
• LogD (pH = 7.4): 2.4868784
• Log P: 4.095722
• 摩尔折射率: 100.3669 cm^3
• 极化性: 38.045166 Å^3
• 极化表面积: 41.05 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: 3.38
• LOG S: -3.68
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4