(2S,4R)-4-(dimethylamino)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 856211
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C15H25N5O2/c1-4-5-16-15-17-7-11(8-18-15)9-20-10-12(19(2)3)6-13(20)14(21)22/h7-8,12-13H,4-6,9-10H2,1-3H3,(H,21,22)(H,16,17,18)/t12-,13+/m1/s1
• InChIKey: NMHHUUCTGXVCOP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}-L-proline

理论计算性质

JChem

• Acid pKa: 0.55128914
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1891117
• LogD (pH = 7.4): -2.056056
• Log P: -2.0577335
• 摩尔折射率: 87.093 cm^3
• 极化性: 32.78306 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.75
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 7