methyl (2S,4S)-1-methyl-4-[2-(phenylamino)pyrimidine-5-amido]pyrrolidine-2-carboxylate

• ChemBase编号: 505887
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2cnc(nc2)Nc2ccccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H21N5O3/c1-23-11-14(8-15(23)17(25)26-2)21-16(24)12-9-19-18(20-10-12)22-13-6-4-3-5-7-13/h3-7,9-10,14-15H,8,11H2,1-2H3,(H,21,24)(H,19,20,22)/t14-,15-/m0/s1
• InChIKey: OKHBQMRWIAYNTK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[2-(phenylamino)pyrimidine-5-amido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[2-(phenylamino)pyrimidine-5-amido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(2-anilinopyrimidin-5-yl)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.766859
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.66712195
• LogD (pH = 7.4): 1.0379069
• Log P: 1.0454437
• 摩尔折射率: 96.3143 cm^3
• 极化性: 36.59269 Å^3
• 极化表面积: 96.45 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: 6
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.92
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6