N-[(3R,4R)-3-hydroxy-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl]pyrazine-2-carboxamide

• ChemBase编号: 759580
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(c2ncc(cc2)CSC)C[C@H]([C@H](NC(=O)c2nccnc2)CC1)O
• Canonical SMILES: CSCc1ccc(nc1)N1CC[C@H]([C@@H](C1)O)NC(=O)c1cnccn1
• InChI: InChI=1S/C17H21N5O2S/c1-25-11-12-2-3-16(20-8-12)22-7-4-13(15(23)10-22)21-17(24)14-9-18-5-6-19-14/h2-3,5-6,8-9,13,15,23H,4,7,10-11H2,1H3,(H,21,24)/t13-,15-/m1/s1
• InChIKey: PXLAEGZMISXUAN-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl]pyrazine-2-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{5-[(methylthio)methyl]pyridin-2-yl}piperidin-4-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19207786
• LogD (pH = 7.4): 0.45153168
• Log P: 0.47351325
• 摩尔折射率: 98.0461 cm^3
• 极化性: 37.0818 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.79
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5