(2E)-2-({2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl}imino)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 220913
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/C(=O)NCc1ccncc1)C
• Canonical SMILES: O=C(/C=N/N1CC(=O)N2C(C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NCc1ccncc1
• InChI: InChI=1S/C23H22N6O3/c1-23-21-17(16-4-2-3-5-18(16)27-21)8-11-28(23)20(31)14-29(22(23)32)26-13-19(30)25-12-15-6-9-24-10-7-15/h2-7,9-10,13,27H,8,11-12,14H2,1H3,(H,25,30)/b26-13+
• InChIKey: CAOSELMMJNMNKZ-LGJNPRDNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-2-({2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl}imino)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: (2E)-2-({2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-4-yl}imino)-N-(pyridin-4-ylmethyl)acetamide

登记号

• PubChem SID: 164276823
• PubChem CID: 42648697

理论计算性质

• Acid pKa: 13.911709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5746321
• LogD (pH = 7.4): 0.682695
• Log P: 0.6843161
• 摩尔折射率: 116.9802 cm^3
• 极化性: 45.532265 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds