2,6-dimethyl-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide

• ChemBase编号: 595248
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2nc(nc(c2)C)C)C1)C(C)C)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H27N5O2/c1-10(2)13-7-22(9-16(23)18-5)8-15(13)21-17(24)14-6-11(3)19-12(4)20-14/h6,10,13,15H,7-9H2,1-5H3,(H,18,23)(H,21,24)/t13-,15+/m1/s1
• InChIKey: ISLRVOBMBQILCP-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[(3R,4S)-1-[(methylcarbamoyl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]pyrimidine-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(methylcarbamoyl)methyl]pyrrolidin-3-yl]-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[2-(methylamino)-2-oxoethyl]-3-pyrrolidinyl}-2,6-dimethyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.155382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3764187
• LogD (pH = 7.4): 0.09489236
• Log P: 0.29447713
• 摩尔折射率: 92.4965 cm^3
• 极化性: 35.35225 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.54
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5