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

• ChemBase编号: 488413
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(CC1)NCCCc1occc1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCCCc2ccco2)c2c(n1)scc2
• InChI: InChI=1S/C19H24N4OS/c1-14-21-18(17-8-13-25-19(17)22-14)23-10-6-15(7-11-23)20-9-2-4-16-5-3-12-24-16/h3,5,8,12-13,15,20H,2,4,6-7,9-11H2,1H3
• InChIKey: GGSSFFROLMKFLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)propyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[3-(furan-2-yl)propyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[3-(2-furyl)propyl]-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): 0.09743535
• LogD (pH = 7.4): 0.8912937
• Log P: 3.5529466
• 摩尔折射率: 102.0514 cm^3
• 极化性: 38.866814 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.01
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6