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

• ChemBase编号: 454923
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1c2c(c(nc1CNC(=O)Nc1cc(c3nc(ncc3)C)ccc1)C)CCCC2
• Canonical SMILES: O=C(Nc1cccc(c1)c1ccnc(n1)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H24N6O/c1-14-18-8-3-4-9-20(18)28-21(25-14)13-24-22(29)27-17-7-5-6-16(12-17)19-10-11-23-15(2)26-19/h5-7,10-12H,3-4,8-9,13H2,1-2H3,(H2,24,27,29)
• InChIKey: UMXWDVKFMLMEGR-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-methylpyrimidin-4-yl)phenyl]urea
• IUPAC传统名: 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[3-(2-methylpyrimidin-4-yl)phenyl]urea
• 别名: N-[3-(2-methylpyrimidin-4-yl)phenyl]-N'-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.306051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6629698
• LogD (pH = 7.4): 3.6647055
• Log P: 3.6647282
• 摩尔折射率: 112.9848 cm^3
• 极化性: 43.31668 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.4
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4