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

• ChemBase编号: 354660
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23N5O3/c1-12-4-5-15(11-16(12)24-9-7-21-18(24)26)17(25)20-6-8-23-14(3)10-13(2)22-19(23)27/h4-5,10-11H,6-9H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: TVRXXUSKDXVXKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.813058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2452577
• LogD (pH = 7.4): 0.24525806
• Log P: 0.24525808
• 摩尔折射率: 102.9597 cm^3
• 极化性: 37.794777 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.63
• LOG S: -2.67
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5