N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase编号: 630100
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N(Cc1c(ccc(c1)OC)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)Cc1cnc2n(c1)ncn2)C1CCCC1)OC
• InChI: InChI=1S/C21H25N5O3/c1-28-18-7-8-19(29-2)16(10-18)13-25(17-5-3-4-6-17)20(27)9-15-11-22-21-23-14-24-26(21)12-15/h7-8,10-12,14,17H,3-6,9,13H2,1-2H3
• InChIKey: XMFFTQFMJBXPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2545419
• LogD (pH = 7.4): 2.2545428
• Log P: 2.2545428
• 摩尔折射率: 120.4803 cm^3
• 极化性: 41.37445 Å^3
• 极化表面积: 81.85 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: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.7
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 7