N-[(3R,4R)-3-hydroxy-1-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 324658
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1c(N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)cc(nc1SC)C
• Canonical SMILES: CSc1nc(cc(n1)C)N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1
• InChI: InChI=1S/C17H21N5O2S/c1-11-9-15(21-17(19-11)25-2)22-8-6-12(14(23)10-22)20-16(24)13-5-3-4-7-18-13/h3-5,7,9,12,14,23H,6,8,10H2,1-2H3,(H,20,24)/t12-,14-/m1/s1
• InChIKey: MJGMAUBUUNCZAH-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-[6-methyl-2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-{(3R*,4R*)-3-hydroxy-1-[6-methyl-2-(methylthio)pyrimidin-4-yl]piperidin-4-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7584132
• LogD (pH = 7.4): 1.5233027
• Log P: 1.5526922
• 摩尔折射率: 98.8251 cm^3
• 极化性: 37.020542 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.33
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4