3-methanesulfonamido-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase编号: 411283
• 分子式: C13H21N5O4S
• 平均质量: 343.40194
• 单一同位素质量: 343.13142518
• SMILES: S(=O)(=O)(NCCC(=O)NCc1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: O=C(CCNS(=O)(=O)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C13H21N5O4S/c1-23(20,21)17-3-2-13(19)14-9-11-8-12(16-10-15-11)18-4-6-22-7-5-18/h8,10,17H,2-7,9H2,1H3,(H,14,19)
• InChIKey: VRJXQJPEWHFZJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC传统名: 3-methanesulfonamido-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• 别名: N~3~-(methylsulfonyl)-N~1~-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.219617
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8383915
• LogD (pH = 7.4): -1.8137904
• Log P: -1.8134084
• 摩尔折射率: 85.0378 cm^3
• 极化性: 32.88304 Å^3
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.73
• LOG S: -0.68
• 极化表面积: 113.52 Å^2
• 可自由旋转的化学键: 6