N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 528741
• 分子式: C13H20N4O6S
• 平均质量: 360.3861
• 单一同位素质量: 360.11035538
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC1CN(S(=O)(=O)C)CCO1)C
• Canonical SMILES: O=c1cc(C(=O)NCC2OCCN(C2)S(=O)(=O)C)n(c(=O)n1C)C
• InChI: InChI=1S/C13H20N4O6S/c1-15-10(6-11(18)16(2)13(15)20)12(19)14-7-9-8-17(4-5-23-9)24(3,21)22/h6,9H,4-5,7-8H2,1-3H3,(H,14,19)
• InChIKey: BDZQAZSDSFREPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.597737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7817347
• LogD (pH = 7.4): -2.7817347
• Log P: -2.7817347
• 摩尔折射率: 84.4229 cm^3
• 极化性: 32.88397 Å^3
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.52
• LOG S: -1.84
• 极化表面积: 119.71 Å^2
• 可自由旋转的化学键: 3