N-[(3R,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 719055
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CC[C@H]([C@@H](C1)O)NC(=O)c1nccnc1)C
• InChI: InChI=1S/C18H20N6O2/c1-11-7-12(2)22-17(13(11)8-19)24-6-3-14(16(25)10-24)23-18(26)15-9-20-4-5-21-15/h4-5,7,9,14,16,25H,3,6,10H2,1-2H3,(H,23,26)/t14-,16-/m1/s1
• InChIKey: IILVYLNLWFFBOK-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-[(3R*,4R*)-1-(3-cyano-4,6-dimethylpyridin-2-yl)-3-hydroxypiperidin-4-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500861
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.059846547
• LogD (pH = 7.4): 0.1027952
• Log P: 0.10337215
• 摩尔折射率: 95.9049 cm^3
• 极化性: 35.721466 Å^3
• 极化表面积: 115.03 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: 0.15
• LOG S: -3.47
• 极化表面积: 115.03 Å^2
• 可自由旋转的化学键: 3