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

• ChemBase编号: 388747
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: Cc1nc(CCNc2nncc(n2)c2cc3c(o2)cccc3)nc2c1CCC2
• InChI: InChI=1S/C21H20N6O/c1-13-15-6-4-7-16(15)25-20(24-13)9-10-22-21-26-17(12-23-27-21)19-11-14-5-2-3-8-18(14)28-19/h2-3,5,8,11-12H,4,6-7,9-10H2,1H3,(H,22,26,27)
• InChIKey: LFNVMFMBDHQPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-benzofuran-2-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(1-benzofuran-2-yl)-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1,2,4-triazin-3-amine
• 别名: 5-(1-benzofuran-2-yl)-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: 13.51895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7746391
• LogD (pH = 7.4): 2.7788558
• Log P: 2.7789102
• 摩尔折射率: 108.7441 cm^3
• 极化性: 41.968502 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.04
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5