(2S,4R)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 328265
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: C(=O)([C@H]1NC[C@H](NC(=O)c2sccc2)C1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)[C@H]1NC[C@@H](C1)NC(=O)c1cccs1)C
• InChI: InChI=1S/C17H22N6O2S/c1-18-17-20-7-11(8-21-17)10-23(2)16(25)13-6-12(9-19-13)22-15(24)14-4-3-5-26-14/h3-5,7-8,12-13,19H,6,9-10H2,1-2H3,(H,22,24)(H,18,20,21)/t12-,13+/m1/s1
• InChIKey: VPLIVCHBVAUIDN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4-[(2-thienylcarbonyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.247915
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.213347
• LogD (pH = 7.4): -1.7413733
• Log P: -0.17288198
• 摩尔折射率: 101.0762 cm^3
• 极化性: 37.578083 Å^3
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.33
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 6