N-(3-phenylprop-2-yn-1-yl)-7-(propan-2-yl)-N-propyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 666517
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c12n(c(cc(n1)C(=O)N(CC#Cc1ccccc1)CCC)C(C)C)ncn2
• Canonical SMILES: CCCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)CC#Cc1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-4-12-25(13-8-11-17-9-6-5-7-10-17)20(27)18-14-19(16(2)3)26-21(24-18)22-15-23-26/h5-7,9-10,14-16H,4,12-13H2,1-3H3
• InChIKey: RGPFEWCZGVJAGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0610986
• LogD (pH = 7.4): 4.0610995
• Log P: 4.0610995
• 摩尔折射率: 115.7671 cm^3
• 极化性: 39.340675 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 7