N-{4-[({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}carbamoyl)methoxy]phenyl}propanamide

• ChemBase编号: 694824
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H23N5O4/c1-3-15(24)22-13-4-6-14(7-5-13)27-11-17(26)19-8-9-20-18-21-12(2)10-16(25)23-18/h4-7,10H,3,8-9,11H2,1-2H3,(H,19,26)(H,22,24)(H2,20,21,23,25)
• InChIKey: VCTLRBTUVJIZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}carbamoyl)methoxy]phenyl}propanamide
• IUPAC传统名: N-{4-[({2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}carbamoyl)methoxy]phenyl}propanamide
• 别名: N-{4-[2-({2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}amino)-2-oxoethoxy]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 9.101979
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.1438186
• LogD (pH = 7.4): 0.16326664
• Log P: 0.17123187
• 摩尔折射率: 101.5878 cm^3
• 极化性: 37.67485 Å^3
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.68
• LOG S: -2.5
• 极化表面积: 125.21 Å^2
• 可自由旋转的化学键: 9