(2S,4S)-4-amino-N-methyl-1-[2-(phenylamino)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 841664
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnc(nc1)Nc1ccccc1)N
• InChI: InChI=1S/C17H20N6O2/c1-19-15(24)14-7-12(18)10-23(14)16(25)11-8-20-17(21-9-11)22-13-5-3-2-4-6-13/h2-6,8-9,12,14H,7,10,18H2,1H3,(H,19,24)(H,20,21,22)/t12-,14-/m0/s1
• InChIKey: LADOVUNGSUGOSP-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.796967
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2153146
• LogD (pH = 7.4): -2.0132458
• Log P: -0.27566922
• 摩尔折射率: 93.0915 cm^3
• 极化性: 35.18851 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -2.04
• LOG S: -1.25
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 4