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

• ChemBase编号: 643836
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(c2nc(nc(c2)C)c2ccccc2)C[C@H]([C@H](NS(=O)(=O)C)C1)C(C)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H26N4O2S/c1-13(2)16-11-23(12-17(16)22-26(4,24)25)18-10-14(3)20-19(21-18)15-8-6-5-7-9-15/h5-10,13,16-17,22H,11-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: ATWCXRHYTMCMTI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(6-methyl-2-phenylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]methanesulfonamide
• 别名: N-[(3S*,4R*)-4-isopropyl-1-(6-methyl-2-phenyl-4-pyrimidinyl)-3-pyrrolidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.369513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.552666
• LogD (pH = 7.4): 3.2792468
• Log P: 3.304615
• 摩尔折射率: 114.5942 cm^3
• 极化性: 41.02298 Å^3
• 极化表面积: 75.19 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: 2.56
• LOG S: -4.12
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4