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

• ChemBase编号: 857159
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC(N1CCN(CC1)C)CC
• Canonical SMILES: CCC(N1CCN(CC1)C)CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H29N5O/c1-3-17(26-10-8-25(2)9-11-26)13-22-21-18-12-16-6-4-5-7-20(16)27-14-19(18)23-15-24-21/h4-7,15,17H,3,8-14H2,1-2H3,(H,22,23,24)
• InChIKey: PNLCNHCXCCCFRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.461174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.017401302
• LogD (pH = 7.4): 1.7616414
• Log P: 2.6886547
• 摩尔折射率: 110.4744 cm^3
• 极化性: 41.718166 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 2.26
• LOG S: -3.91
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5