N-[(3S,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 762745
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: S(=O)(=O)(N[C@@H]1CN(c2nc(c3c(nc(cc3)C)C)ccn2)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C19H27N5O2S/c1-5-6-15-11-24(12-18(15)23-27(4,25)26)19-20-10-9-17(22-19)16-8-7-13(2)21-14(16)3/h7-10,15,18,23H,5-6,11-12H2,1-4H3/t15-,18-/m1/s1
• InChIKey: YHUPMXNERRCJJH-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-4-propylpyrrolidin-3-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.462845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2600737
• LogD (pH = 7.4): 1.7365493
• Log P: 1.7482733
• 摩尔折射率: 106.0668 cm^3
• 极化性: 42.5714 Å^3
• 极化表面积: 88.08 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: 1
• Log P: 3.09
• LOG S: -4.68
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5