N-[(3R,4S)-4-cyclopropyl-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]cyclopropanesulfonamide

• ChemBase编号: 726442
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(c2nc(nc(c2)C)NC)C1)C1CC1)C1CC1
• Canonical SMILES: CNc1nc(C)cc(n1)N1C[C@@H]([C@H](C1)NS(=O)(=O)C1CC1)C1CC1
• InChI: InChI=1S/C16H25N5O2S/c1-10-7-15(19-16(17-2)18-10)21-8-13(11-3-4-11)14(9-21)20-24(22,23)12-5-6-12/h7,11-14,20H,3-6,8-9H2,1-2H3,(H,17,18,19)/t13-,14+/m1/s1
• InChIKey: PSJBIEPHAVDTGB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]cyclopropanesulfonamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]cyclopropanesulfonamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[6-methyl-2-(methylamino)-4-pyrimidinyl]-3-pyrrolidinyl}cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.405911
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7843204
• LogD (pH = 7.4): 0.43958527
• Log P: 1.017403
• 摩尔折射率: 94.9795 cm^3
• 极化性: 36.00971 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.34
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5