1-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one

• ChemBase编号: 567861
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCN1C(=O)NCC1)C1CNCCC1
• Canonical SMILES: O=C1NCCN1CCNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C15H24N6O3S/c1-25(23,24)12-10-19-14(17-5-7-21-8-6-18-15(21)22)20-13(12)11-3-2-4-16-9-11/h10-11,16H,2-9H2,1H3,(H,18,22)(H,17,19,20)
• InChIKey: SBXIQOBLWGYUSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)imidazolidin-2-one
• 别名: 1-(2-{[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]amino}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.738826
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.7381682
• LogD (pH = 7.4): -3.4841983
• Log P: -1.6033919
• 摩尔折射率: 95.6295 cm^3
• 极化性: 36.515247 Å^3
• 极化表面积: 116.32 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: 3
• Log P: -1.5
• LOG S: -1.92
• 极化表面积: 116.32 Å^2
• 可自由旋转的化学键: 6