N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 618256
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c12c(N3CCC(NCc4nc(on4)C4CCC4)CC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NCc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H24N6OS/c1-12-9-15-17(21-11-22-19(15)27-12)25-7-5-14(6-8-25)20-10-16-23-18(26-24-16)13-3-2-4-13/h9,11,13-14,20H,2-8,10H2,1H3
• InChIKey: XVRIIDWIMIUIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0890362
• LogD (pH = 7.4): 3.498782
• Log P: 3.6611636
• 摩尔折射率: 107.1501 cm^3
• 极化性: 40.08172 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -2.86
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 5