N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 475531
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(nc2c(c1NCc1nc(on1)COC)CCCC2)N(C)C
• Canonical SMILES: COCc1onc(n1)CNc1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C15H22N6O2/c1-21(2)15-17-11-7-5-4-6-10(11)14(19-15)16-8-12-18-13(9-22-3)23-20-12/h4-9H2,1-3H3,(H,16,17,19)
• InChIKey: JDKWISJJOVKBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N2,N2-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.28917
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7687207
• LogD (pH = 7.4): 2.0701578
• Log P: 2.3064263
• 摩尔折射率: 90.2961 cm^3
• 极化性: 31.965412 Å^3
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.85
• 极化表面积: 89.2 Å^2
• 可自由旋转的化学键: 6