(3S,4S)-4-(propan-2-yl)-1-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 489842
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)c2cnc(nc2)NC(C)C)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O)C
• InChI: InChI=1S/C16H24N4O3/c1-9(2)12-7-20(8-13(12)15(22)23)14(21)11-5-17-16(18-6-11)19-10(3)4/h5-6,9-10,12-13H,7-8H2,1-4H3,(H,22,23)(H,17,18,19)/t12-,13+/m0/s1
• InChIKey: UHMUGQXSOVXBFD-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yl)-1-{2-[(propan-2-yl)amino]pyrimidine-5-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-[2-(isopropylamino)pyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-{[2-(isopropylamino)-5-pyrimidinyl]carbonyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6399107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7160349
• LogD (pH = 7.4): -2.1798337
• Log P: 1.1536851
• 摩尔折射率: 88.1494 cm^3
• 极化性: 32.61443 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.09
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 5