2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethan-1-one

• ChemBase编号: 859817
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C20H24N4O4/c1-11-15(12(2)23-20(21)22-11)8-19(26)24-6-5-14(16(25)9-24)13-3-4-17-18(7-13)28-10-27-17/h3-4,7,14,16,25H,5-6,8-10H2,1-2H3,(H2,21,22,23)/t14-,16+/m0/s1
• InChIKey: UVYQMBJBBVBODV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-[(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4-(1,3-benzodioxol-5-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.466978
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.1668093
• LogD (pH = 7.4): 0.33531865
• Log P: 0.33796647
• 摩尔折射率: 103.3119 cm^3
• 极化性: 39.2983 Å^3
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.62
• 极化表面积: 110.8 Å^2
• 可自由旋转的化学键: 3