4-methyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 675593
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCc2nc([nH]c(=O)c2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C17H19N5O3/c1-10-3-4-12(7-14(10)22-6-5-18-17(22)25)16(24)19-9-13-8-15(23)21-11(2)20-13/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,25)(H,19,24)(H,20,21,23)
• InChIKey: ALYFBWXCCBPTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: 4-methyl-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: 4-methyl-N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.279324
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.45404822
• LogD (pH = 7.4): -0.45902175
• Log P: -0.45397854
• 摩尔折射率: 93.1088 cm^3
• 极化性: 34.130478 Å^3
• 极化表面积: 102.9 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: 3
• Log P: -0.72
• LOG S: -2.39
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4