6-methyl-N-[2-(1-methylpyrrolidin-2-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: 637774
• 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)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H26N4O/c1-14-22-18-13-25-19-8-4-3-6-15(19)12-17(18)20(23-14)21-10-9-16-7-5-11-24(16)2/h3-4,6,8,16H,5,7,9-13H2,1-2H3,(H,21,22,23)
• InChIKey: NTQIXLYSIAEZBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.87469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4516072
• LogD (pH = 7.4): 1.0935842
• Log P: 3.045225
• 摩尔折射率: 102.1825 cm^3
• 极化性: 38.27151 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.49
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4