N,N-dimethyl-5-{2,4,5-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaen-3-yl}pyrimidin-2-amine

• ChemBase编号: 354610
• 分子式: C20H16N6
• 平均质量: 340.38124
• 单一同位素质量: 340.14364454
• SMILES: n12c(nnc1c1cnc(nc1)N(C)C)c1c(c3c2cccc3)cccc1
• Canonical SMILES: CN(c1ncc(cn1)c1nnc2n1c1ccccc1c1c2cccc1)C
• InChI: InChI=1S/C20H16N6/c1-25(2)20-21-11-13(12-22-20)18-23-24-19-16-9-4-3-7-14(16)15-8-5-6-10-17(15)26(18)19/h3-12H,1-2H3
• InChIKey: ZENMJLMZAQUDOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{2,4,5-triazatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),3,5,7,9,11,13,15-octaen-3-yl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{2,4,5-triazatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),3,5,7,9,11,13,15-octaen-3-yl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-[1,2,4]triazolo[4,3-f]phenanthridin-3-yl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6953654
• LogD (pH = 7.4): 2.69554
• Log P: 2.695542
• 摩尔折射率: 115.071 cm^3
• 极化性: 40.83042 Å^3
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.48
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 2