N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 862715
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(nc2n(n1)cccn2)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C17H18N6O2/c24-16(15-20-17-19-6-2-9-23(17)21-15)22(12-14-3-1-10-25-14)11-13-4-7-18-8-5-13/h2,4-9,14H,1,3,10-12H2
• InChIKey: JYBIUZITNIYKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0355629
• LogD (pH = 7.4): 1.1444261
• Log P: 1.1460574
• 摩尔折射率: 102.848 cm^3
• 极化性: 34.117607 Å^3
• 极化表面积: 85.51 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: 6
• 质子供体: 0
• Log P: -0.68
• LOG S: -1.1
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5