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

• ChemBase编号: 766648
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(c2c(nc(n1)C)scc2)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cnccn1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C17H18N6O2S/c1-10-20-15(11-3-7-26-17(11)21-10)23-6-2-12(14(24)9-23)22-16(25)13-8-18-4-5-19-13/h3-5,7-8,12,14,24H,2,6,9H2,1H3,(H,22,25)/t12-,14-/m1/s1
• InChIKey: FCGFJNJEGQRXHV-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500867
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5495669
• LogD (pH = 7.4): 0.65179783
• Log P: 0.65327466
• 摩尔折射率: 97.2889 cm^3
• 极化性: 36.76648 Å^3
• 极化表面积: 104.13 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: 6
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.16
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 3