2-cyclopropyl-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 586973
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cnc(nc1)C1CC1)C(C)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cnc(nc1)C1CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H24N4O3S/c1-10(2)13-8-20(24(3,22)23)9-14(13)19-16(21)12-6-17-15(18-7-12)11-4-5-11/h6-7,10-11,13-14H,4-5,8-9H2,1-3H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: YUGLUGPGQKLFNR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.255316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39580482
• LogD (pH = 7.4): 0.3958112
• Log P: 0.39581186
• 摩尔折射率: 90.7449 cm^3
• 极化性: 35.4816 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: 0.58
• LOG S: -2.27
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4