3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 664667
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)NCc2nc3c(c(n2)C)CCCC3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H25N5O2/c1-14-17-8-2-3-9-18(17)25-19(23-14)13-22-21(28)24-15-6-4-7-16(12-15)26-11-5-10-20(26)27/h4,6-7,12H,2-3,5,8-11,13H2,1H3,(H2,22,24,28)
• InChIKey: XXBUVNMRHJHBOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.235784
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3858979
• LogD (pH = 7.4): 2.386032
• Log P: 2.3860345
• 摩尔折射率: 107.8061 cm^3
• 极化性: 40.2369 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: 2.64
• LOG S: -4.22
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4