5-(3-methylbutyl)-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 655472
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)Cc1nccnc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1nccnc1)C1CCNCC1)C
• InChI: InChI=1S/C18H27N5O2/c1-13(2)3-6-18(14-4-7-19-8-5-14)16(24)23(17(25)22-18)12-15-11-20-9-10-21-15/h9-11,13-14,19H,3-8,12H2,1-2H3,(H,22,25)
• InChIKey: YWJPPDCFMGODHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-piperidin-4-yl-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.30946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6292982
• LogD (pH = 7.4): -1.9592533
• Log P: 0.35032317
• 摩尔折射率: 93.427 cm^3
• 极化性: 36.81707 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.68
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6