N-[3-(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: 739808
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12Cc3c(OCc2ncnc1NCCC(N1CCN(CC1)C)C)cccc3
• Canonical SMILES: CN1CCN(CC1)C(CCNc1ncnc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C21H29N5O/c1-16(26-11-9-25(2)10-12-26)7-8-22-21-18-13-17-5-3-4-6-20(17)27-14-19(18)23-15-24-21/h3-6,15-16H,7-14H2,1-2H3,(H,22,23,24)
• InChIKey: OODHZPQHKBJWRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(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-[3-(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-[3-(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: 19.542316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.74639666
• LogD (pH = 7.4): 0.99005127
• Log P: 2.2260919
• 摩尔折射率: 110.8158 cm^3
• 极化性: 41.7182 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: 2.06
• LOG S: -3.64
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5