6-methyl-N-{1-[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: 635755
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(onc1C(C)C)C(Nc1c2c(nc(n1)C)COc1c(C2)cccc1)C
• Canonical SMILES: Cc1nc(NC(c2onc(n2)C(C)C)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H23N5O2/c1-11(2)18-24-20(27-25-18)12(3)21-19-15-9-14-7-5-6-8-17(14)26-10-16(15)22-13(4)23-19/h5-8,11-12H,9-10H2,1-4H3,(H,21,22,23)
• InChIKey: UBBDOQCQTGMJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{1-[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-[1-(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-[1-(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

JChem

• Acid pKa: 15.824827
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.41174
• LogD (pH = 7.4): 4.474395
• Log P: 4.4752555
• 摩尔折射率: 104.9622 cm^3
• 极化性: 38.425667 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.51
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 4