6-methyl-N-[(3-methylpyridin-2-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 499970
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1ncccc1C
• Canonical SMILES: Cc1nc(NCc2ncccc2C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H20N4O/c1-13-6-5-9-21-17(13)11-22-20-16-10-15-7-3-4-8-19(15)25-12-18(16)23-14(2)24-20/h3-9H,10-12H2,1-2H3,(H,22,23,24)
• InChIKey: JDURLYVUBKPMJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.80322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6040595
• LogD (pH = 7.4): 3.6853933
• Log P: 3.6865094
• 摩尔折射率: 99.0615 cm^3
• 极化性: 36.880814 Å^3
• 极化表面积: 59.93 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: 2.99
• LOG S: -3.99
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 3