N-[(3R,4R)-3-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 505941
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(N2C[C@H]([C@H](NC(=O)c3ncccc3)CC2)O)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CC[C@H]([C@@H](C1)O)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C19H25N5O2/c1-3-6-14-11-21-13(2)22-18(14)24-10-8-15(17(25)12-24)23-19(26)16-7-4-5-9-20-16/h4-5,7,9,11,15,17,25H,3,6,8,10,12H2,1-2H3,(H,23,26)/t15-,17-/m1/s1
• InChIKey: ZZYRUAFKEWEGCX-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]pyridine-2-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxy-1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3796357
• LogD (pH = 7.4): 1.9955485
• Log P: 2.014126
• 摩尔折射率: 100.3963 cm^3
• 极化性: 37.537853 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: 0.6
• LOG S: -2.3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5