2-(dimethylamino)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 732959
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: c1(nc(c(C(=O)N[C@H]2[C@H](O)CNCC2)cn1)C)N(C)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C13H21N5O2/c1-8-9(6-15-13(16-8)18(2)3)12(20)17-10-4-5-14-7-11(10)19/h6,10-11,14,19H,4-5,7H2,1-3H3,(H,17,20)/t10-,11-/m1/s1
• InChIKey: SLQDNCAWJPZOIB-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.896835
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.162526
• LogD (pH = 7.4): -2.9920871
• Log P: -1.0042846
• 摩尔折射率: 76.917 cm^3
• 极化性: 28.63166 Å^3
• 极化表面积: 90.38 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: 5
• 质子供体: 3
• Log P: -0.18
• LOG S: -2.39
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 3