4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 393705
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2ncc(nc2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H19N5O2/c1-11-3-4-13(7-15(11)22-6-5-18-17(22)24)16(23)21-10-14-9-19-12(2)8-20-14/h3-4,7-9H,5-6,10H2,1-2H3,(H,18,24)(H,21,23)
• InChIKey: QZSUFKMNKIUPHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-[(5-methyl-2-pyrazinyl)methyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.64821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11667934
• LogD (pH = 7.4): -0.1166643
• Log P: -0.11666409
• 摩尔折射率: 89.0257 cm^3
• 极化性: 33.485268 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: -0.26
• LOG S: -2.66
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4