11-(2-methoxyethyl)-1,8,11-triazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-5-amine

• ChemBase编号: 120917
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: c12n(c3c(n1)cc(cc3)N)CCN(C2)CCOC
• Canonical SMILES: COCCN1CCn2c(C1)nc1c2ccc(c1)N
• InChI: InChI=1S/C13H18N4O/c1-18-7-6-16-4-5-17-12-3-2-10(14)8-11(12)15-13(17)9-16/h2-3,8H,4-7,9,14H2,1H3
• InChIKey: NRWHBWSWKKULFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(2-methoxyethyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-amine
• IUPAC传统名: 11-(2-methoxyethyl)-1,8,11-triazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8-tetraen-5-amine
• 别名: 2-(2-methoxyethyl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazin-8-amine

登记号

• PubChem SID: 162215270
• PubChem CID: 56761103

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38828674
• LogD (pH = 7.4): 0.4111794
• Log P: 0.45031688
• 摩尔折射率: 71.5098 cm^3
• 极化性: 28.238752 Å^3
• 极化表面积: 56.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true