N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 840991
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)c2cnc(nc2)C)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1)C)S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O3S/c1-4-5-11-8-18(22(3,20)21)9-13(11)17-14(19)12-6-15-10(2)16-7-12/h6-7,11,13H,4-5,8-9H2,1-3H3,(H,17,19)/t11-,13-/m0/s1
• InChIKey: JMUIMVFOTAORAR-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.306103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2070958
• LogD (pH = 7.4): -0.20707762
• Log P: -0.20707689
• 摩尔折射率: 83.3981 cm^3
• 极化性: 32.536938 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.92
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4