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

• ChemBase编号: 769279
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: N1(c2nc(nc(n3nccc3)c2)C)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: Cc1nc(cc(n1)n1cccn1)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C16H24N6O2S/c1-11(2)13-9-21(10-14(13)20-25(4,23)24)15-8-16(19-12(3)18-15)22-7-5-6-17-22/h5-8,11,13-14,20H,9-10H2,1-4H3/t13-,14+/m0/s1
• InChIKey: WQFBYLFKRVDDLH-UONOGXRCSA-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]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-3-pyrrolidinyl}methanesulfonamide

理论计算性质

Provided by Chembridge

• Log P: 1.52
• LOG S: -3.15
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 97.8912 cm^3
• 极化性: 37.21111 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.3689785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6961961
• LogD (pH = 7.4): 1.8065814
• Log P: 1.8812255