3-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 712838
• 分子式: C18H31N5O2S
• 平均质量: 381.53604
• 单一同位素质量: 381.21984626
• SMILES: n1c(nc(cc1N1CCC(NCC2CS(=O)(=O)CC2)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C18H31N5O2S/c1-4-15-11-17(21-18(20-15)22(2)3)23-8-5-16(6-9-23)19-12-14-7-10-26(24,25)13-14/h11,14,16,19H,4-10,12-13H2,1-3H3
• InChIKey: HKOKOYZEHJATGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]piperidin-4-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• 别名: 4-(4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}piperidin-1-yl)-6-ethyl-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.975572
• LogD (pH = 7.4): -1.697045
• Log P: 0.9123631
• 摩尔折射率: 107.162 cm^3
• 极化性: 40.77717 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.07
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6