N-[2-(5-methyl-1,3,4-thiadiazol-2-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: 609790
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: c12Cc3c(OCc2ncnc1NCCc1nnc(s1)C)cccc3
• Canonical SMILES: Cc1nnc(s1)CCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H17N5OS/c1-11-21-22-16(24-11)6-7-18-17-13-8-12-4-2-3-5-15(12)23-9-14(13)19-10-20-17/h2-5,10H,6-9H2,1H3,(H,18,19,20)
• InChIKey: IWVMTQTXEOSLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-1,3,4-thiadiazol-2-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-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-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-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.664295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8082912
• LogD (pH = 7.4): 1.8164511
• Log P: 1.8165562
• 摩尔折射率: 95.8733 cm^3
• 极化性: 34.711926 Å^3
• 极化表面积: 72.82 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.51
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 4