N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 320482
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H22N6O/c1-3-25-12-21-24-18(25)8-9-20-19-15-10-14-6-4-5-7-17(14)26-11-16(15)22-13(2)23-19/h4-7,12H,3,8-11H2,1-2H3,(H,20,22,23)
• InChIKey: HLRILKQFDDMDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-6-methyl-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-ethyl-1,2,4-triazol-3-yl)ethyl]-6-methyl-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-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.954052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8586618
• LogD (pH = 7.4): 1.9353567
• Log P: 1.9364266
• 摩尔折射率: 103.5421 cm^3
• 极化性: 37.324677 Å^3
• 极化表面积: 77.75 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: 2.2
• LOG S: -4.74
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5