(2S,4R)-N-methyl-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-[(pyrimidin-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 409388
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)Nc1ncccn1)Cc1cn(nc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1cnn(c1)c1ccccc1)Nc1ncccn1
• InChI: InChI=1S/C20H23N7O/c1-21-19(28)18-10-16(25-20-22-8-5-9-23-20)14-26(18)12-15-11-24-27(13-15)17-6-3-2-4-7-17/h2-9,11,13,16,18H,10,12,14H2,1H3,(H,21,28)(H,22,23,25)/t16-,18+/m1/s1
• InChIKey: OEQQZULDXALYQI-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-[(pyrimidin-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-4-(pyrimidin-2-ylamino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrimidin-2-ylamino)-L-prolinamide

理论计算性质

JChem

• 极化性: 41.243088 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.483922
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06737799
• LogD (pH = 7.4): 1.0363446
• Log P: 1.0851107
• 摩尔折射率: 108.9709 cm^3

Provided by Chembridge

• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.38