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

• ChemBase编号: 699005
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12n(c(cc(n1)C(=O)NCCN(c1cc(ccc1)C)CC)C(C)C)ncn2
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C20H26N6O/c1-5-25(16-8-6-7-15(4)11-16)10-9-21-19(27)17-12-18(14(2)3)26-20(24-17)22-13-23-26/h6-8,11-14H,5,9-10H2,1-4H3,(H,21,27)
• InChIKey: NIAMOJJXKHPYSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.67303 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
• Acid pKa: 13.910122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3960352
• LogD (pH = 7.4): 3.5376294
• Log P: 3.53977
• 摩尔折射率: 119.6607 cm^3

Provided by Chembridge

• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.27