2-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 862477
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H20N4O4S/c1-3-12-14-6-10(7-15-12)13(18)16-8-11-9-17(4-5-21-11)22(2,19)20/h6-7,11H,3-5,8-9H2,1-2H3,(H,16,18)
• InChIKey: KKBUYHCCOBNHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.166625
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.072242
• LogD (pH = 7.4): -1.0722302
• Log P: -1.0722294
• 摩尔折射率: 80.5847 cm^3
• 极化性: 31.452585 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -1.99
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 4