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

• ChemBase编号: 355983
• 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)c1nc(ncc1)C(C)C)C1CC1)C
• Canonical SMILES: O=C(c1ccnc(n1)C(C)C)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-10(2)15-17-7-6-13(18-15)16(21)19-14-9-20(24(3,22)23)8-12(14)11-4-5-11/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,19,21)/t12-,14+/m1/s1
• InChIKey: MJWBWIHTKCRSNO-OCCSQVGLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.077968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78291404
• LogD (pH = 7.4): 0.7829248
• Log P: 0.78292495
• 摩尔折射率: 90.3729 cm^3
• 极化性: 35.48541 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: 1.17
• LOG S: -2.77
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4