N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 710150
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12n(c(cc(n1)C(=O)NCCC1Oc3c(OC1)cccc3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H21N5O3/c1-12(2)15-9-14(23-19-21-11-22-24(15)19)18(25)20-8-7-13-10-26-16-5-3-4-6-17(16)27-13/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,20,25)
• InChIKey: JFQFIPDOQISGOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1943555
• LogD (pH = 7.4): 2.194356
• Log P: 2.194356
• 摩尔折射率: 110.9353 cm^3
• 极化性: 37.43463 Å^3
• 极化表面积: 90.64 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: 1
• Log P: 1.63
• LOG S: -3.27
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5