4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 471454
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S1(=O)(=O)CCN(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)CC1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H23N5O3S/c1-12-13(14(21)19-7-9-24(22,23)10-8-19)11-16-15(17-12)20-5-3-18(2)4-6-20/h11H,3-10H2,1-2H3
• InChIKey: YQXQEWFLMOFAJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.89597
• LogD (pH = 7.4): -1.4262532
• Log P: -1.2265956
• 摩尔折射率: 92.2121 cm^3
• 极化性: 35.18382 Å^3
• 极化表面积: 86.71 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: 6
• 质子供体: 0
• Log P: -1.2
• LOG S: -2.06
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2