1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 526052
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(c2c(cc(NC(=O)NCc3nc(cc(n3)C)C)cc2)C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)N1CCCC1=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-12-9-15(6-7-16(12)24-8-4-5-18(24)25)23-19(26)20-11-17-21-13(2)10-14(3)22-17/h6-7,9-10H,4-5,8,11H2,1-3H3,(H2,20,23,26)
• InChIKey: CWCIBYWJCYMZCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.674428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7869576
• LogD (pH = 7.4): 1.7872555
• Log P: 1.7872596
• 摩尔折射率: 100.3804 cm^3
• 极化性: 37.285282 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.57
• LOG S: -3.12
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4