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

• ChemBase编号: 655144
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: n1c(nc(c2c1CCC2)C)CCNc1nc(c2cc3c(cc2)cccc3)cnn1
• Canonical SMILES: Cc1nc(CCNc2nncc(n2)c2ccc3c(c2)cccc3)nc2c1CCC2
• InChI: InChI=1S/C23H22N6/c1-15-19-7-4-8-20(19)27-22(26-15)11-12-24-23-28-21(14-25-29-23)18-10-9-16-5-2-3-6-17(16)13-18/h2-3,5-6,9-10,13-14H,4,7-8,11-12H2,1H3,(H,24,28,29)
• InChIKey: JRJAGIGRUVFTPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.671952
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6244993
• LogD (pH = 7.4): 3.628831
• Log P: 3.6288867
• 摩尔折射率: 116.4757 cm^3
• 极化性: 45.128826 Å^3
• 极化表面积: 76.48 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: 4.26
• LOG S: -6.51
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5