6-{methyl[2-(4-methylpiperazin-1-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 663939
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(CCN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)CCN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C20H27N5O2/c1-23-7-10-25(11-8-23)12-9-24(2)20-21-17-14-27-18-6-4-3-5-15(18)13-16(17)19(26)22-20/h3-6H,7-14H2,1-2H3,(H,21,22,26)
• InChIKey: GVRSHDLSQNEUTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.056589
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.606719
• LogD (pH = 7.4): 0.19413435
• Log P: 0.7801533
• 摩尔折射率: 106.9048 cm^3
• 极化性: 40.482143 Å^3
• 极化表面积: 60.41 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.83
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4