(2R)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 745476
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(N2[C@@H](C(=O)N)CCC2)nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Cc1nc(cc(n1)N1CCC[C@@H]1C(=O)N)C1CCNCC1
• InChI: InChI=1S/C15H23N5O/c1-10-18-12(11-4-6-17-7-5-11)9-14(19-10)20-8-2-3-13(20)15(16)21/h9,11,13,17H,2-8H2,1H3,(H2,16,21)/t13-/m1/s1
• InChIKey: QYUKYLTUUHZVBU-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• 别名: (2R)-1-(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.706579
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5374837
• LogD (pH = 7.4): -1.6143504
• Log P: 0.8825114
• 摩尔折射率: 82.305 cm^3
• 极化性: 31.062231 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: -1.01
• LOG S: -1.76
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3