6-{[3-(4-methylpiperazin-1-yl)propyl]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: 673971
• 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)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H27N5O2/c1-24-9-11-25(12-10-24)8-4-7-21-20-22-17-14-27-18-6-3-2-5-15(18)13-16(17)19(26)23-20/h2-3,5-6H,4,7-14H2,1H3,(H2,21,22,23,26)
• InChIKey: YRSXNBZXRVQEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(4-methylpiperazin-1-yl)propyl]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-{[3-(4-methylpiperazin-1-yl)propyl]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-{[3-(4-methylpiperazin-1-yl)propyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.13983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.012828
• LogD (pH = 7.4): -0.24362649
• Log P: 0.54387933
• 摩尔折射率: 106.4755 cm^3
• 极化性: 40.482143 Å^3
• 极化表面积: 69.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.82
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 5