N-methyl-7-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 734293
• 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(Cc1noc3c1CCCC3)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1noc2c1CCCC2
• InChI: InChI=1S/C18H22N6O2/c1-11(2)15-8-13(21-18-19-10-20-24(15)18)17(25)23(3)9-14-12-6-4-5-7-16(12)26-22-14/h8,10-11H,4-7,9H2,1-3H3
• InChIKey: YPNZWMUTDIQPOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-7-(propan-2-yl)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3702886
• LogD (pH = 7.4): 2.37029
• Log P: 2.3702903
• 摩尔折射率: 109.2961 cm^3
• 极化性: 35.61084 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.31
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 4