5-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 547020
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1cc(=O)n2c([nH]1)ncn2
• InChI: InChI=1S/C16H23N5O2/c1-11-8-20(6-5-16(11,23)12-3-2-4-12)9-13-7-14(22)21-15(19-13)17-10-18-21/h7,10-12,23H,2-6,8-9H2,1H3,(H,17,18,19)/t11-,16+/m1/s1
• InChIKey: GBSKOZUSZHWXHH-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.421456
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.342272
• LogD (pH = 7.4): 0.3578706
• Log P: 0.82421297
• 摩尔折射率: 89.8839 cm^3
• 极化性: 32.979076 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.49
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 3