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

• ChemBase编号: 533912
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12n(c(cc(n1)C(=O)NCc1c(c3c(o1)cccc3)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1nc2ncnn2c(c1)C(C)C)NCc1oc2c(c1C)cccc2
• InChI: InChI=1S/C19H19N5O2/c1-11(2)15-8-14(23-19-21-10-22-24(15)19)18(25)20-9-17-12(3)13-6-4-5-7-16(13)26-17/h4-8,10-11H,9H2,1-3H3,(H,20,25)
• InChIKey: ULAFOOTZKDTQKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.702013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0767941
• LogD (pH = 7.4): 3.0767946
• Log P: 3.0767949
• 摩尔折射率: 109.7257 cm^3
• 极化性: 37.37759 Å^3
• 极化表面积: 85.32 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.17
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 4