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

• ChemBase编号: 441788
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: n1(nnnc1)c1cc(NC(=O)NCc2nc3c(c(n2)C)CCCC3)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)n1cnnn1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H20N8O/c1-12-15-7-2-3-8-16(15)23-17(21-12)10-19-18(27)22-13-5-4-6-14(9-13)26-11-20-24-25-26/h4-6,9,11H,2-3,7-8,10H2,1H3,(H2,19,22,27)
• InChIKey: NONWCWRQALHMTQ-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-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1-[3-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-N'-[3-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.259067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.999322
• LogD (pH = 7.4): 1.9994562
• Log P: 1.9994584
• 摩尔折射率: 103.8668 cm^3
• 极化性: 37.744797 Å^3
• 极化表面积: 110.51 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: 6
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.56
• 极化表面积: 110.51 Å^2
• 可自由旋转的化学键: 4