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

• ChemBase编号: 823015
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1oc(cc1)C)CC)C(C)C)ncn2
• Canonical SMILES: CCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1ccc(o1)C
• InChI: InChI=1S/C17H21N5O2/c1-5-21(9-13-7-6-12(4)24-13)16(23)14-8-15(11(2)3)22-17(20-14)18-10-19-22/h6-8,10-11H,5,9H2,1-4H3
• InChIKey: JVOGJBXVDHPSFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3245404
• LogD (pH = 7.4): 2.3245409
• Log P: 2.3245409
• 摩尔折射率: 103.1518 cm^3
• 极化性: 33.588528 Å^3
• 极化表面积: 76.53 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: 0
• Log P: 1.21
• LOG S: -2.62
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 5