3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 589761
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)Nc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCCC1=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H22N6O3/c1-12-11-15(25)23-17(21-12)19-8-9-20-18(27)22-13-4-6-14(7-5-13)24-10-2-3-16(24)26/h4-7,11H,2-3,8-10H2,1H3,(H2,20,22,27)(H2,19,21,23,25)
• InChIKey: BXXDXNKFTUMNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-1-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 9.101981
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.077202566
• LogD (pH = 7.4): -0.055440914
• Log P: -0.047439538
• 摩尔折射率: 102.1418 cm^3
• 极化性: 37.38771 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: -0.11
• LOG S: -3.12
• 极化表面积: 119.22 Å^2
• 可自由旋转的化学键: 6