N-ethyl-N-[2-(3-methylphenoxy)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 645359
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12n(c(cc(n1)C(=O)N(CCOc1cc(ccc1)C)CC)C(C)C)ncn2
• Canonical SMILES: CCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)CCOc1cccc(c1)C
• InChI: InChI=1S/C20H25N5O2/c1-5-24(9-10-27-16-8-6-7-15(4)11-16)19(26)17-12-18(14(2)3)25-20(23-17)21-13-22-25/h6-8,11-14H,5,9-10H2,1-4H3
• InChIKey: VWLGQLSBGLLDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(3-methylphenoxy)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-7-isopropyl-N-[2-(3-methylphenoxy)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-ethyl-7-isopropyl-N-[2-(3-methylphenoxy)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4977303
• LogD (pH = 7.4): 3.4977307
• Log P: 3.4977307
• 摩尔折射率: 116.592 cm^3
• 极化性: 39.215675 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.77
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 7