(2S,4S)-4-amino-1-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 456996
• 分子式: C14H18N6OS
• 平均质量: 318.39732
• 单一同位素质量: 318.12628023
• SMILES: n1c(scc1CNC(=O)[C@H]1N(C[C@H](C1)N)C)c1ncccn1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C)C(=O)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C14H18N6OS/c1-20-7-9(15)5-11(20)13(21)18-6-10-8-22-14(19-10)12-16-3-2-4-17-12/h2-4,8-9,11H,5-7,15H2,1H3,(H,18,21)/t9-,11-/m0/s1
• InChIKey: VJOSNEBSUYIHDU-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-methyl-N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-methyl-N-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.147206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.463741
• LogD (pH = 7.4): -2.1815016
• Log P: -0.22846596
• 摩尔折射率: 104.3929 cm^3
• 极化性: 32.40432 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.83
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4