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

• ChemBase编号: 548733
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1ccncc1)CCOC)C(C)C)ncn2
• Canonical SMILES: COCCN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1ccncc1
• InChI: InChI=1S/C18H22N6O2/c1-13(2)16-10-15(22-18-20-12-21-24(16)18)17(25)23(8-9-26-3)11-14-4-6-19-7-5-14/h4-7,10,12-13H,8-9,11H2,1-3H3
• InChIKey: FWQSLBOBANLGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-7-(propan-2-yl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-(2-methoxyethyl)-N-(4-pyridinylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3336763
• LogD (pH = 7.4): 1.4416575
• Log P: 1.4432771
• 摩尔折射率: 109.7492 cm^3
• 极化性: 36.587303 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.41
• LOG S: -1.44
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7