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

• ChemBase编号: 514758
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(N(Cc2cocc2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nc(C)nc2c1ccs2)Cc1cocc1
• InChI: InChI=1S/C18H22N4OS/c1-13-19-17(16-6-10-24-18(16)20-13)22-7-3-15(4-8-22)21(2)11-14-5-9-23-12-14/h5-6,9-10,12,15H,3-4,7-8,11H2,1-2H3
• InChIKey: CVMKACGGUOWPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-(3-furylmethyl)-N-methyl-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: 0
• LogD (pH = 5.5): 0.26946837
• LogD (pH = 7.4): 2.0909052
• Log P: 3.5366757
• 摩尔折射率: 97.9586 cm^3
• 极化性: 37.098362 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.21
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4