N-[(3S,4R)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 620549
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: N1(c2nc(nc(n3nccc3)c2)C)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C17H24N6O/c1-11(2)14-9-22(10-15(14)21-13(4)24)16-8-17(20-12(3)19-16)23-7-5-6-18-23/h5-8,11,14-15H,9-10H2,1-4H3,(H,21,24)/t14-,15+/m0/s1
• InChIKey: ZPAAFGNYFWYZLV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.316688
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0723623
• LogD (pH = 7.4): 2.178286
• Log P: 2.2524703
• 摩尔折射率: 94.2902 cm^3
• 极化性: 34.913334 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4