5-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methylpyrimidine-4-carboxamide

• ChemBase编号: 545724
• 分子式: C14H19ClN4O3S
• 平均质量: 358.84366
• 单一同位素质量: 358.08663917
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](NC(=O)c2nc(ncc2Cl)C)C1)C1CC1)C
• Canonical SMILES: Cc1ncc(c(n1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C)Cl
• InChI: InChI=1S/C14H19ClN4O3S/c1-8-16-5-11(15)13(17-8)14(20)18-12-7-19(23(2,21)22)6-10(12)9-3-4-9/h5,9-10,12H,3-4,6-7H2,1-2H3,(H,18,20)/t10-,12+/m1/s1
• InChIKey: WIZUTGXMRXBWIZ-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methylpyrimidine-4-carboxamide
• IUPAC传统名: 5-chloro-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methylpyrimidine-4-carboxamide
• 别名: 5-chloro-N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-methyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.946677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16147783
• LogD (pH = 7.4): 0.16148047
• Log P: 0.16148165
• 摩尔折射率: 85.9763 cm^3
• 极化性: 33.81057 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.41
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 3