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

• ChemBase编号: 792536
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(onc1CCNc1nc(nc2c1CCCC2)N)C1OCCC1
• Canonical SMILES: Nc1nc(NCCc2noc(n2)C2CCCO2)c2c(n1)CCCC2
• InChI: InChI=1S/C16H22N6O2/c17-16-19-11-5-2-1-4-10(11)14(21-16)18-8-7-13-20-15(24-22-13)12-6-3-9-23-12/h12H,1-9H2,(H3,17,18,19,21)
• InChIKey: VURLWDJMPKMHCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.71732
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.3518419
• LogD (pH = 7.4): 1.6303765
• Log P: 2.0638747
• 摩尔折射率: 92.5536 cm^3
• 极化性: 33.008404 Å^3
• 极化表面积: 111.98 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: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.3
• 极化表面积: 111.98 Å^2
• 可自由旋转的化学键: 5