N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase编号: 697734
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(ncn1)cc(cn2)CC(=O)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCc1ccccc1)C)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C21H26N6O/c1-25(20(28)12-18-13-22-21-23-16-24-27(21)14-18)19-8-5-10-26(15-19)11-9-17-6-3-2-4-7-17/h2-4,6-7,13-14,16,19H,5,8-12,15H2,1H3
• InChIKey: AKEIRIGVMVYUQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC传统名: N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9823149
• LogD (pH = 7.4): 0.74363405
• Log P: 1.9880538
• 摩尔折射率: 121.126 cm^3
• 极化性: 41.45302 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.32
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6