N-{3-[methyl(phenyl)amino]propyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 646411
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c12n(c(cc(n1)C(=O)NCCCN(c1ccccc1)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCCN(c1ccccc1)C
• InChI: InChI=1S/C19H24N6O/c1-14(2)17-12-16(23-19-21-13-22-25(17)19)18(26)20-10-7-11-24(3)15-8-5-4-6-9-15/h4-6,8-9,12-14H,7,10-11H2,1-3H3,(H,20,26)
• InChIKey: QDNNCICOYHCMMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.461348
• LogD (pH = 7.4): 2.7248516
• Log P: 2.7295003
• 摩尔折射率: 114.7363 cm^3
• 极化性: 37.910374 Å^3
• 极化表面积: 75.42 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: 1
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7