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

• ChemBase编号: 620021
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: n1c(noc1CNc1c2Cc3c(OCc2ncn1)cccc3)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H17N5O2S/c1-25-9-15-21-16(24-22-15)7-18-17-12-6-11-4-2-3-5-14(11)23-8-13(12)19-10-20-17/h2-5,10H,6-9H2,1H3,(H,18,19,20)
• InChIKey: ZFBVMQCTVZDSLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-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-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}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-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.108368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7095945
• LogD (pH = 7.4): 2.7165666
• Log P: 2.7166562
• 摩尔折射率: 99.1227 cm^3
• 极化性: 36.136684 Å^3
• 极化表面积: 85.96 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: 1
• Log P: 2.11
• LOG S: -3.59
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5