N-(furan-2-ylmethyl)-7-(propan-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 497845
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1sccc1)Cc1occc1)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)N(Cc1cccs1)Cc1ccco1
• InChI: InChI=1S/C19H19N5O2S/c1-13(2)17-9-16(22-19-20-12-21-24(17)19)18(25)23(10-14-5-3-7-26-14)11-15-6-4-8-27-15/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: IAOSUYCLFPQGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-7-(propan-2-yl)-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-7-isopropyl-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(2-furylmethyl)-7-isopropyl-N-(2-thienylmethyl)[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): 3.4055254
• LogD (pH = 7.4): 3.4055262
• Log P: 3.4055262
• 摩尔折射率: 114.756 cm^3
• 极化性: 38.2445 Å^3
• 极化表面积: 76.53 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: 0
• Log P: 1.63
• LOG S: -3.37
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 6