5-(2,6-dimethoxyphenyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 693375
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCCc1nc(C)c2c(n1)CCC2)OC
• InChI: InChI=1S/C21H24N6O2/c1-13-14-6-4-7-15(14)25-19(24-13)10-11-22-21-26-16(12-23-27-21)20-17(28-2)8-5-9-18(20)29-3/h5,8-9,12H,4,6-7,10-11H2,1-3H3,(H,22,26,27)
• InChIKey: WMFIKLLDZYPMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.596287
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.231576
• LogD (pH = 7.4): 2.235794
• Log P: 2.2358484
• 摩尔折射率: 112.9519 cm^3
• 极化性: 42.60716 Å^3
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.31
• 极化表面积: 94.94 Å^2
• 可自由旋转的化学键: 5