2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one

• ChemBase编号: 601080
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n12c(nc(n2)SCC(=O)N2[C@@H](C=CC[C@H]2CC=C)C)nc(cc1O)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)CSc1nn2c(n1)nc(cc2O)C)C
• InChI: InChI=1S/C17H21N5O2S/c1-4-6-13-8-5-7-12(3)21(13)15(24)10-25-17-19-16-18-11(2)9-14(23)22(16)20-17/h4-5,7,9,12-13,23H,1,6,8,10H2,2-3H3/t12-,13-/m1/s1
• InChIKey: GKDGKRHAIJLQMS-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-1-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
• IUPAC传统名: 2-({7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}sulfanyl)-1-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridin-1-yl]ethanone
• 别名: 2-({2-[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}thio)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.226562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3835144
• LogD (pH = 7.4): 2.3250163
• Log P: 2.3843155
• 摩尔折射率: 111.0946 cm^3
• 极化性: 37.249752 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.69
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 5