6-methyl-N-[2-(2-methylpropanesulfonyl)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: 558423
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNc1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C19H25N3O3S/c1-13(2)12-26(23,24)9-8-20-19-16-10-15-6-4-5-7-18(15)25-11-17(16)21-14(3)22-19/h4-7,13H,8-12H2,1-3H3,(H,20,21,22)
• InChIKey: OOOCKBWIANOUMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5272853
• LogD (pH = 7.4): 2.6434875
• Log P: 2.6451912
• 摩尔折射率: 103.8154 cm^3
• 极化性: 39.8152 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6