4-(4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)-1λ6-thiane-1,1-dione

• ChemBase编号: 411078
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S1(=O)(=O)CCC(N2CCC(Nc3nc(c(cn3)C)N(C)C)CC2)CC1
• Canonical SMILES: CN(c1nc(ncc1C)NC1CCN(CC1)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H29N5O2S/c1-13-12-18-17(20-16(13)21(2)3)19-14-4-8-22(9-5-14)15-6-10-25(23,24)11-7-15/h12,14-15H,4-11H2,1-3H3,(H,18,19,20)
• InChIKey: QRDVDPMBXDJAMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-(4-{[4-(dimethylamino)-5-methylpyrimidin-2-yl]amino}piperidin-1-yl)-1λ^6-thiane-1,1-dione
• 别名: N~2~-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.995127
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3939505
• LogD (pH = 7.4): -0.023931973
• Log P: 0.28407186
• 摩尔折射率: 103.9265 cm^3
• 极化性: 38.94262 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: -0.05
• LOG S: -0.83
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4