6-methyl-N-[1-(1H-1,2,3,4-tetrazol-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: 821443
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(c2c(nc(n1)C)COc1c(C2)cccc1)NC(c1nnn[nH]1)C
• Canonical SMILES: Cc1nc(NC(c2nnn[nH]2)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C16H17N7O/c1-9(15-20-22-23-21-15)17-16-12-7-11-5-3-4-6-14(11)24-8-13(12)18-10(2)19-16/h3-6,9H,7-8H2,1-2H3,(H,17,18,19)(H,20,21,22,23)
• InChIKey: VGSDFACXOLOUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[1-(1H-1,2,3,4-tetrazol-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: 6-methyl-N-[1-(1H-1,2,3,4-tetrazol-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
• 别名: 2-methyl-N-[1-(1H-tetrazol-5-yl)ethyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 3.9528172
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.98114526
• LogD (pH = 7.4): 0.7149354
• Log P: 1.2104259
• 摩尔折射率: 92.7809 cm^3
• 极化性: 32.95434 Å^3
• 极化表面积: 101.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.87
• 极化表面积: 101.5 Å^2
• 可自由旋转的化学键: 3