3-[ethyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 404942
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S1(=O)(=O)CC(N(Cc2cnc(nc2)N2CCOCC2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C15H24N4O3S/c1-2-18(14-3-8-23(20,21)12-14)11-13-9-16-15(17-10-13)19-4-6-22-7-5-19/h9-10,14H,2-8,11-12H2,1H3
• InChIKey: IHTKJWLVKGRSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[2-(morpholin-4-yl)pyrimidin-5-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)ethyl{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1085207
• LogD (pH = 7.4): -0.33215767
• Log P: -0.30364677
• 摩尔折射率: 90.0137 cm^3
• 极化性: 34.914925 Å^3
• 极化表面积: 75.63 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: 0
• Log P: -0.22
• LOG S: -0.49
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5