3,5-dimethyl-4-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase编号: 677396
• 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)N1C(c3c(onc3C)C)CCC1)C(C)C)ncn2
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1nc2ncnn2c(c1)C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-10(2)15-8-13(21-18-19-9-20-24(15)18)17(25)23-7-5-6-14(23)16-11(3)22-26-12(16)4/h8-10,14H,5-7H2,1-4H3
• InChIKey: PGQBSYBZUDJNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC传统名: 4-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• 别名: 5-{[2-(3,5-dimethyl-4-isoxazolyl)-1-pyrrolidinyl]carbonyl}-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8689255
• LogD (pH = 7.4): 1.8689659
• Log P: 1.8689665
• 摩尔折射率: 109.257 cm^3
• 极化性: 35.609135 Å^3
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.15
• 极化表面积: 89.42 Å^2
• 可自由旋转的化学键: 3