2-[methyl({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl})amino]ethan-1-ol

• ChemBase编号: 455411
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CCO)C
• Canonical SMILES: OCCN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C16H19N3O2/c1-11-17-14-10-21-15-6-4-3-5-12(15)9-13(14)16(18-11)19(2)7-8-20/h3-6,20H,7-10H2,1-2H3
• InChIKey: IYRIIFWRTYNZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl})amino]ethan-1-ol
• IUPAC传统名: 2-[methyl({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl})amino]ethanol
• 别名: 2-[methyl(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.427677
• LogD (pH = 7.4): 2.4885306
• Log P: 2.4893646
• 摩尔折射率: 82.6139 cm^3
• 极化性: 30.726511 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.9
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3