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

• ChemBase编号: 744628
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NCCNc2[nH]c(=O)cc(n2)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H22N6O3/c1-11-3-4-13(10-14(11)24-8-7-21-18(24)27)16(26)19-5-6-20-17-22-12(2)9-15(25)23-17/h3-4,9-10H,5-8H2,1-2H3,(H,19,26)(H,21,27)(H2,20,22,23,25)
• InChIKey: KRMDBHAMCXTTCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101954
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.11814033
• LogD (pH = 7.4): -0.10382619
• Log P: -0.09594006
• 摩尔折射率: 101.4308 cm^3
• 极化性: 37.11633 Å^3
• 极化表面积: 114.93 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: 4
• 质子供体: 4
• Log P: -0.73
• LOG S: -2.59
• 极化表面积: 119.22 Å^2
• 可自由旋转的化学键: 6