5-(2-phenylethyl)-5-(1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 848628
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(c2cc(ncn2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O)C
• InChI: InChI=1S/C23H30N6O2/c1-16(2)26-19-14-20(25-15-24-19)29-12-9-18(10-13-29)23(21(30)27-22(31)28-23)11-8-17-6-4-3-5-7-17/h3-7,14-16,18H,8-13H2,1-2H3,(H,24,25,26)(H2,27,28,30,31)
• InChIKey: BZOPSSURGOOANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenylethyl)-5-(1-{6-[(propan-2-yl)amino]pyrimidin-4-yl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[6-(isopropylamino)pyrimidin-4-yl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[6-(isopropylamino)pyrimidin-4-yl]piperidin-4-yl}-5-(2-phenylethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.165615
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.7671676
• LogD (pH = 7.4): 3.029529
• Log P: 3.1854897
• 摩尔折射率: 122.1448 cm^3
• 极化性: 45.313454 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.15
• LOG S: -5.82
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 7