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

• ChemBase编号: 730929
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c12n(c(cc(n1)C(=O)NCCc1c3c(ccc1OC)cccc3)C(C)C)ncn2
• Canonical SMILES: COc1ccc2c(c1CCNC(=O)c1cc(C(C)C)n3c(n1)ncn3)cccc2
• InChI: InChI=1S/C22H23N5O2/c1-14(2)19-12-18(26-22-24-13-25-27(19)22)21(28)23-11-10-17-16-7-5-4-6-15(16)8-9-20(17)29-3/h4-9,12-14H,10-11H2,1-3H3,(H,23,28)
• InChIKey: SHJAWAFXTCOLLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.923343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.604715
• LogD (pH = 7.4): 3.6047156
• Log P: 3.6047156
• 摩尔折射率: 123.6343 cm^3
• 极化性: 43.096855 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.6
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6