6-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 500952
• 分子式: C13H20N4O5S
• 平均质量: 344.3867
• 单一同位素质量: 344.11544076
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(S(=O)(=O)C)CCC1
• Canonical SMILES: O=c1cc(C(=O)N2CCCN(CC2)S(=O)(=O)C)n(c(=O)n1C)C
• InChI: InChI=1S/C13H20N4O5S/c1-14-10(9-11(18)15(2)13(14)20)12(19)16-5-4-6-17(8-7-16)23(3,21)22/h9H,4-8H2,1-3H3
• InChIKey: KMNCOJAMVJMGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5108907
• LogD (pH = 7.4): -2.5108905
• Log P: -2.5108905
• 摩尔折射率: 83.4713 cm^3
• 极化性: 32.12496 Å^3
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.72
• LOG S: -2.41
• 极化表面积: 101.69 Å^2
• 可自由旋转的化学键: 1