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

• ChemBase编号: 788143
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1c2c(c(nc1CNC(=O)Nc1c(C)cccc1)C)CCCC2
• Canonical SMILES: O=C(Nc1ccccc1C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H22N4O/c1-12-7-3-5-9-15(12)22-18(23)19-11-17-20-13(2)14-8-4-6-10-16(14)21-17/h3,5,7,9H,4,6,8,10-11H2,1-2H3,(H2,19,22,23)
• InChIKey: XKZUWEDZSZEXKZ-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-(2-methylphenyl)urea
• IUPAC传统名: 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-(2-methylphenyl)urea
• 别名: N-(2-methylphenyl)-N'-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.722409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5338619
• LogD (pH = 7.4): 3.5339963
• Log P: 3.5339983
• 摩尔折射率: 91.9731 cm^3
• 极化性: 34.15524 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.53
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3