3-methanesulfonamido-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide

• ChemBase编号: 762876
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(NCCC(=O)NC(c1c(nc(nc1)c1ccncc1)C)C)C
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H21N5O3S/c1-11(20-15(22)6-9-19-25(3,23)24)14-10-18-16(21-12(14)2)13-4-7-17-8-5-13/h4-5,7-8,10-11,19H,6,9H2,1-3H3,(H,20,22)
• InChIKey: XLCKWXOLDPUOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• IUPAC传统名: 3-methanesulfonamido-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}propanamide
• 别名: N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-3-[(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 11.219587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43035102
• LogD (pH = 7.4): -0.427717
• Log P: -0.4276224
• 摩尔折射率: 104.0079 cm^3
• 极化性: 37.281048 Å^3
• 极化表面积: 113.94 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: -0.48
• LOG S: -2.75
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 6