5-[(2-methylphenyl)methyl]-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 753048
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(C)cccc1)C1CCNCC1)Cc1nccnc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cnccn1)(Cc1ccccc1C)C1CCNCC1
• InChI: InChI=1S/C21H25N5O2/c1-15-4-2-3-5-16(15)12-21(17-6-8-22-9-7-17)19(27)26(20(28)25-21)14-18-13-23-10-11-24-18/h2-5,10-11,13,17,22H,6-9,12,14H2,1H3,(H,25,28)
• InChIKey: XHJTXILSKGUBDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-methylphenyl)methyl]-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-methylphenyl)methyl]-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(2-methylbenzyl)-5-piperidin-4-yl-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.21836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1582255
• LogD (pH = 7.4): -1.488134
• Log P: 0.78466314
• 摩尔折射率: 104.8126 cm^3
• 极化性: 40.79718 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.12
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5