6-methyl-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 584711
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCc1nc(no1)C(C)C
• Canonical SMILES: Cc1nc(NCCc2onc(n2)C(C)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H23N5O2/c1-12(2)19-24-18(27-25-19)8-9-21-20-15-10-14-6-4-5-7-17(14)26-11-16(15)22-13(3)23-20/h4-7,12H,8-11H2,1-3H3,(H,21,22,23)
• InChIKey: WGPLURWYDCMPME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.47
• 极化表面积: 85.96 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.89727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.064599
• LogD (pH = 7.4): 4.1404805
• Log P: 4.14154
• 摩尔折射率: 105.1677 cm^3
• 极化性: 38.350414 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5