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

• ChemBase编号: 491826
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c2c(nc(n1)C)scc2)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: Cc1nc(NC2CCCN(C2)C(=O)c2ccco2)c2c(n1)scc2
• InChI: InChI=1S/C17H18N4O2S/c1-11-18-15(13-6-9-24-16(13)19-11)20-12-4-2-7-21(10-12)17(22)14-5-3-8-23-14/h3,5-6,8-9,12H,2,4,7,10H2,1H3,(H,18,19,20)
• InChIKey: KDTUUMCVIGGALG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.238462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.357932
• LogD (pH = 7.4): 2.4839895
• Log P: 2.4858656
• 摩尔折射率: 93.7096 cm^3
• 极化性: 34.770958 Å^3
• 极化表面积: 71.26 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: 3.25
• LOG S: -4.47
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3