N-[(3R,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 582079
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H24N6O3/c1-11-14(12(2)23-19(20)22-11)8-17(27)25-7-5-15(16(26)10-25)24-18(28)13-4-3-6-21-9-13/h3-4,6,9,15-16,26H,5,7-8,10H2,1-2H3,(H,24,28)(H2,20,22,23)/t15-,16-/m1/s1
• InChIKey: PRNJZWWMLGBPPR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-hydroxypiperidin-4-yl]pyridine-3-carboxamide
• 别名: N-{(3R*,4R*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-hydroxypiperidin-4-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.7293825
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.7595075
• LogD (pH = 7.4): -1.5859869
• Log P: -1.5832746
• 摩尔折射率: 103.9112 cm^3
• 极化性: 38.792583 Å^3
• 极化表面积: 134.33 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: 6
• 质子供体: 3
• Log P: -0.9
• LOG S: -2.54
• 极化表面积: 134.33 Å^2
• 可自由旋转的化学键: 4