N-[(3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide

• ChemBase编号: 391160
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: C(=O)(N[C@H]1[C@@H](CN(Cc2cnc(nc2)SCC)CC1)O)c1ccncc1
• Canonical SMILES: CCSc1ncc(cn1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
• InChI: InChI=1S/C18H23N5O2S/c1-2-26-18-20-9-13(10-21-18)11-23-8-5-15(16(24)12-23)22-17(25)14-3-6-19-7-4-14/h3-4,6-7,9-10,15-16,24H,2,5,8,11-12H2,1H3,(H,22,25)/t15-,16-/m1/s1
• InChIKey: NCSCSRBJURCANU-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
• 别名: N-((3R*,4R*)-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-3-hydroxypiperidin-4-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.924217
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5911634
• LogD (pH = 7.4): 0.46579883
• Log P: 0.5273971
• 摩尔折射率: 103.204 cm^3
• 极化性: 39.30625 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -2.85
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6