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

• ChemBase编号: 643889
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: n1(c2cc(NC(=O)NCCc3nc4c(c(n3)C)CCCC4)ccc2)cnnc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnc1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H23N7O/c1-14-17-7-2-3-8-18(17)26-19(24-14)9-10-21-20(28)25-15-5-4-6-16(11-15)27-12-22-23-13-27/h4-6,11-13H,2-3,7-10H2,1H3,(H2,21,25,28)
• InChIKey: KWYBECFXXSAWKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.377601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8143239
• LogD (pH = 7.4): 1.8147953
• Log P: 1.8148017
• 摩尔折射率: 119.7959 cm^3
• 极化性: 40.442886 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.0
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5