N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 614236
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c12n(c(cc(n1)C(=O)NCc1c3[nH]c(c(c3cc(c1)C)C)CC)C(C)C)ncn2
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cc(C(C)C)n2c(n1)ncn2)C
• InChI: InChI=1S/C22H26N6O/c1-6-17-14(5)16-8-13(4)7-15(20(16)26-17)10-23-21(29)18-9-19(12(2)3)28-22(27-18)24-11-25-28/h7-9,11-12,26H,6,10H2,1-5H3,(H,23,29)
• InChIKey: FAEZGPYFINKAGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.331937
• LogD (pH = 7.4): 4.3319373
• Log P: 4.3319373
• 摩尔折射率: 126.8085 cm^3
• 极化性: 43.567944 Å^3
• 极化表面积: 87.97 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: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -6.26
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5