N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 698711
• 分子式: C20H26N4O4S
• 平均质量: 418.50984
• 单一同位素质量: 418.16747633
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCc3nc(cc(n3)C)C)ccc2)CC1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2cccc(c2)OC2CCN(CC2)S(=O)(=O)C)nc(c1)C
• InChI: InChI=1S/C20H26N4O4S/c1-14-11-15(2)23-19(22-14)13-21-20(25)16-5-4-6-18(12-16)28-17-7-9-24(10-8-17)29(3,26)27/h4-6,11-12,17H,7-10,13H2,1-3H3,(H,21,25)
• InChIKey: DSYKLWXGRCWJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-3-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.305218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.43327004
• LogD (pH = 7.4): 0.4335688
• Log P: 0.43357268
• 摩尔折射率: 109.7902 cm^3
• 极化性: 42.693546 Å^3
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.83
• LOG S: -5.21
• 极化表面积: 101.49 Å^2
• 可自由旋转的化学键: 5