N,6-dimethyl-N-[(1-methylpyrrolidin-3-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: 435339
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CC1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)CN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H26N4O/c1-14-21-18-13-25-19-7-5-4-6-16(19)10-17(18)20(22-14)24(3)12-15-8-9-23(2)11-15/h4-7,15H,8-13H2,1-3H3
• InChIKey: FTKQAAFWILCRBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07104147
• LogD (pH = 7.4): 1.6214025
• Log P: 3.2688355
• 摩尔折射率: 101.8909 cm^3
• 极化性: 38.271076 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.79
• LOG S: -4.15
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3