(2S,4R)-4-amino-N-methyl-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 828787
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccccc2)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1C)c1ccccc1)N
• InChI: InChI=1S/C18H21N5O2/c1-11-14(9-21-16(22-11)12-6-4-3-5-7-12)18(25)23-10-13(19)8-15(23)17(24)20-2/h3-7,9,13,15H,8,10,19H2,1-2H3,(H,20,24)/t13-,15+/m1/s1
• InChIKey: ZEGOYZHPOXZAED-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-(4-methyl-2-phenylpyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(4-methyl-2-phenylpyrimidin-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.068619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9267712
• LogD (pH = 7.4): -1.5935087
• Log P: 0.15145287
• 摩尔折射率: 104.6619 cm^3
• 极化性: 36.472683 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.19
• LOG S: -1.97
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3