3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-[(5-methylpyrazin-2-yl)methyl]urea

• ChemBase编号: 725956
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(c2cc(NC(=O)NCc3ncc(nc3)C)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H21N5O2/c1-12-9-20-15(10-19-12)11-21-18(25)22-14-4-3-5-16(8-14)23-13(2)6-7-17(23)24/h3-5,8-10,13H,6-7,11H2,1-2H3,(H2,21,22,25)
• InChIKey: HDAUMCHIAGODJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-[(5-methylpyrazin-2-yl)methyl]urea
• IUPAC传统名: 3-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-1-[(5-methylpyrazin-2-yl)methyl]urea
• 别名: N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N'-[(5-methylpyrazin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.243758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34839633
• LogD (pH = 7.4): 0.3484107
• Log P: 0.34841147
• 摩尔折射率: 94.1555 cm^3
• 极化性: 35.59721 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.4
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4