(4S)-3,3,4-trimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-4-ol

• ChemBase编号: 577653
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n1c2n(nc1CN1CC([C@](CC1)(O)C)(C)C)cccn2
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C14H21N5O/c1-13(2)10-18(8-5-14(13,3)20)9-11-16-12-15-6-4-7-19(12)17-11/h4,6-7,20H,5,8-10H2,1-3H3/t14-/m0/s1
• InChIKey: OQGSKQWVFLIVCP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3,3,4-trimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-4-ol
• IUPAC传统名: (4S)-3,3,4-trimethyl-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-4-ol
• 别名: (4S*)-3,3,4-trimethyl-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.505543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5054818
• LogD (pH = 7.4): 1.2768902
• Log P: 1.3049867
• 摩尔折射率: 88.7801 cm^3
• 极化性: 29.514046 Å^3
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.67
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 2