2-{4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]morpholin-3-yl}-N-propylacetamide

• ChemBase编号: 364243
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c12n(c(cc(n1)C(=O)N1C(CC(=O)NCCC)COCC1)C(C)C)ncn2
• Canonical SMILES: CCCNC(=O)CC1COCCN1C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H26N6O3/c1-4-5-19-16(25)8-13-10-27-7-6-23(13)17(26)14-9-15(12(2)3)24-18(22-14)20-11-21-24/h9,11-13H,4-8,10H2,1-3H3,(H,19,25)
• InChIKey: BVWAAQFKUYTUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]morpholin-3-yl}-N-propylacetamide
• IUPAC传统名: 2-(4-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}morpholin-3-yl)-N-propylacetamide
• 别名: 2-{4-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-morpholinyl}-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.975579
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8357777
• LogD (pH = 7.4): 0.83577836
• Log P: 0.83577836
• 摩尔折射率: 111.7702 cm^3
• 极化性: 37.635853 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.27
• LOG S: -2.15
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 6