N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 508086
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(c(cc(n1)C(=O)NCc1c(cc3c(c1)CCC3)OC)C(C)C)ncn2
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-12(2)17-9-16(24-20-22-11-23-25(17)20)19(26)21-10-15-7-13-5-4-6-14(13)8-18(15)27-3/h7-9,11-12H,4-6,10H2,1-3H3,(H,21,26)
• InChIKey: MUJHXJISSPAQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.858187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3342626
• LogD (pH = 7.4): 3.334263
• Log P: 3.3342633
• 摩尔折射率: 115.3103 cm^3
• 极化性: 38.410362 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.28
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5