3-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 512403
• 分子式: C17H22N4O2S2
• 平均质量: 378.51218
• 单一同位素质量: 378.11841796
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(NC2CS(=O)(=O)C=C2)CC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H22N4O2S2/c1-11-12(2)24-17-15(11)16(18-10-19-17)21-6-3-13(4-7-21)20-14-5-8-25(22,23)9-14/h5,8,10,13-14,20H,3-4,6-7,9H2,1-2H3
• InChIKey: ANGPJXGRXKJBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.861946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.46081224
• LogD (pH = 7.4): 1.271655
• Log P: 1.8950125
• 摩尔折射率: 101.4721 cm^3
• 极化性: 39.3072 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.0
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3