(2S,4S)-4-amino-N-(propan-2-yl)-1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 664292
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: N1(C(=O)c2cnc(nc2)c2sccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H21N5O2S/c1-10(2)21-16(23)13-6-12(18)9-22(13)17(24)11-7-19-15(20-8-11)14-4-3-5-25-14/h3-5,7-8,10,12-13H,6,9,18H2,1-2H3,(H,21,23)/t12-,13-/m0/s1
• InChIKey: AJVWVRLTBGBYMX-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-(propan-2-yl)-1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-{[2-(2-thienyl)pyrimidin-5-yl]carbonyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.878868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7275512
• LogD (pH = 7.4): -1.3943267
• Log P: 0.35063437
• 摩尔折射率: 106.1277 cm^3
• 极化性: 37.093098 Å^3
• 极化表面积: 101.21 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: 5
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.13
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4