1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one

• ChemBase编号: 499084
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: n12c(nc(n2)CC(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)nc(cc1O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1nn2c(n1)nc(cc2O)C
• InChI: InChI=1S/C19H27N5O4/c1-12-11-23(6-5-19(12,27)14-3-7-28-8-4-14)16(25)10-15-21-18-20-13(2)9-17(26)24(18)22-15/h9,12,14,26-27H,3-8,10-11H2,1-2H3/t12-,19+/m1/s1
• InChIKey: PKYJBDXDEPBZDQ-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{7-hydroxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethanone
• 别名: 2-{2-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

理论计算性质

JChem

• Acid pKa: 8.147061
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.27960092
• LogD (pH = 7.4): 0.2112427
• Log P: 0.28055096
• 摩尔折射率: 113.3385 cm^3
• 极化性: 38.98675 Å^3
• 极化表面积: 113.08 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: 7
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.43
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 3