(2S,4R)-1-(2-aminopyrimidin-4-yl)-N-(propan-2-yl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 731276
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: N1(c2nc(ncc2)N)[C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2cscc2)C1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1c1ccnc(n1)N)NC(=O)c1ccsc1)C
• InChI: InChI=1S/C17H22N6O2S/c1-10(2)20-16(25)13-7-12(21-15(24)11-4-6-26-9-11)8-23(13)14-3-5-19-17(18)22-14/h3-6,9-10,12-13H,7-8H2,1-2H3,(H,20,25)(H,21,24)(H2,18,19,22)/t12-,13+/m1/s1
• InChIKey: YFINIFRXROYKCG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-(propan-2-yl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2-aminopyrimidin-4-yl)-N-isopropyl-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-aminopyrimidin-4-yl)-N-isopropyl-4-[(3-thienylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.513859
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.19023223
• LogD (pH = 7.4): 0.8859777
• Log P: 1.086834
• 摩尔折射率: 101.5635 cm^3
• 极化性: 37.201588 Å^3
• 极化表面积: 113.24 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: 3
• Log P: -0.19
• LOG S: -3.08
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 5