N-[(3R,4R)-3-hydroxy-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 489069
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)c2c(ncn1)scc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1ncnc2c1ccs2
• InChI: InChI=1S/C17H17N5O2S/c23-14-9-22(15-11-5-8-25-17(11)20-10-19-15)7-4-12(14)21-16(24)13-3-1-2-6-18-13/h1-3,5-6,8,10,12,14,23H,4,7,9H2,(H,21,24)/t12-,14-/m1/s1
• InChIKey: VCDNDYYSQYUEHL-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3467467
• LogD (pH = 7.4): 1.3576646
• Log P: 1.3578057
• 摩尔折射率: 94.8214 cm^3
• 极化性: 35.86778 Å^3
• 极化表面积: 91.24 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: 0.03
• LOG S: -3.13
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 3