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

• ChemBase编号: 698793
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NC2c3c(OC2)cccc3)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NC2COc3c2cccc3)c2c(n1)scc2
• InChI: InChI=1S/C20H22N4OS/c1-13-21-19(16-8-11-26-20(16)22-13)24-9-6-14(7-10-24)23-17-12-25-18-5-3-2-4-15(17)18/h2-5,8,11,14,17,23H,6-7,9-10,12H2,1H3
• InChIKey: APMCBQZJXKNKDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44265354
• LogD (pH = 7.4): 2.120164
• Log P: 3.639852
• 摩尔折射率: 104.3149 cm^3
• 极化性: 40.17976 Å^3
• 极化表面积: 50.28 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.2
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 3