(2S,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-N-methyl-4-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 315533
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: N1(c2nc(nc(c2)C)N)[C@H](C(=O)NC)C[C@H](C1)NC(=O)Cn1nccc1C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1cc(C)nc(n1)N)NC(=O)Cn1nccc1C
• InChI: InChI=1S/C17H24N8O2/c1-10-6-14(23-17(18)21-10)24-8-12(7-13(24)16(27)19-3)22-15(26)9-25-11(2)4-5-20-25/h4-6,12-13H,7-9H2,1-3H3,(H,19,27)(H,22,26)(H2,18,21,23)/t12-,13+/m1/s1
• InChIKey: JRGRKTFYIVMDGB-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-N-methyl-4-[2-(5-methyl-1H-pyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2-amino-6-methylpyrimidin-4-yl)-N-methyl-4-[2-(5-methylpyrazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-amino-6-methylpyrimidin-4-yl)-N-methyl-4-{[(5-methyl-1H-pyrazol-1-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.473651
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7038653
• LogD (pH = 7.4): -1.5046223
• Log P: -0.88779896
• 摩尔折射率: 112.7633 cm^3
• 极化性: 37.24813 Å^3
• 极化表面积: 131.06 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: 5
• 质子供体: 3
• Log P: -0.85
• LOG S: -2.5
• 极化表面积: 131.06 Å^2
• 可自由旋转的化学键: 5