N4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 633306
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: Nc1nc(NCc2nnc(o2)c2ccccc2)c2c(n1)CCCC2
• InChI: InChI=1S/C17H18N6O/c18-17-20-13-9-5-4-8-12(13)15(21-17)19-10-14-22-23-16(24-14)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H3,18,19,20,21)
• InChIKey: TVQFDUYLZZQVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.971418
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3905972
• LogD (pH = 7.4): 1.7038658
• Log P: 2.0968509
• 摩尔折射率: 104.9012 cm^3
• 极化性: 34.12336 Å^3
• 极化表面积: 102.75 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: 2.39
• LOG S: -2.91
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 4