4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 783703
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: S1(=O)(=O)CCN(c2nc(nc(c2)C)N2CCCC2)CC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H20N4O2S/c1-11-10-12(16-6-8-20(18,19)9-7-16)15-13(14-11)17-4-2-3-5-17/h10H,2-9H2,1H3
• InChIKey: ANYGTXAYTLGAQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0591841
• LogD (pH = 7.4): 0.17428333
• Log P: 0.73659116
• 摩尔折射率: 79.5733 cm^3
• 极化性: 30.074636 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.49
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2