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

• ChemBase编号: 505145
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(c2c(nc1N)CCCC2)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: Nc1nc(NCCc2onc(n2)Cc2ccccc2)c2c(n1)CCCC2
• InChI: InChI=1S/C19H22N6O/c20-19-22-15-9-5-4-8-14(15)18(24-19)21-11-10-17-23-16(25-26-17)12-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H3,20,21,22,24)
• InChIKey: RVXBVFHZZRYXBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.968166 Å^3
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.717295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8378043
• LogD (pH = 7.4): 3.1163833
• Log P: 3.5497766
• 摩尔折射率: 103.5358 cm^3

Provided by Chembridge

• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 3.67
• LOG S: -4.88