N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 784280
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2nc(nc(c2)C)C)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C13H20N4O2/c1-8-4-12(15-9(2)14-8)13(19)16-10-5-11(7-18)17(3)6-10/h4,10-11,18H,5-7H2,1-3H3,(H,16,19)/t10-,11+/m1/s1
• InChIKey: IBYKILBQCHSSAA-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1528635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.694518
• LogD (pH = 7.4): -0.9855771
• Log P: -0.5143037
• 摩尔折射率: 72.0895 cm^3
• 极化性: 27.405865 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 0.51
• LOG S: -1.56
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3