N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]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: 831589
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c1(n(nnn1)C)SCCNc1c2Cc3c(OCc2ncn1)cccc3
• Canonical SMILES: Cn1nnnc1SCCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H17N7OS/c1-23-16(20-21-22-23)25-7-6-17-15-12-8-11-4-2-3-5-14(11)24-9-13(12)18-10-19-15/h2-5,10H,6-9H2,1H3,(H,17,18,19)
• InChIKey: ISFYCWATLOTSLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]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-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]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-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.421263
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1095788
• LogD (pH = 7.4): 2.1176577
• Log P: 2.1177616
• 摩尔折射率: 111.4634 cm^3
• 极化性: 36.032494 Å^3
• 极化表面积: 90.64 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: 2.24
• LOG S: -4.81
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5