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

• ChemBase编号: 343287
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: N1(C(=O)c2c(nc(nc2)N)c2ccccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1c1ccccc1)N)N
• InChI: InChI=1S/C17H20N6O2/c1-20-15(24)13-7-11(18)9-23(13)16(25)12-8-21-17(19)22-14(12)10-5-3-2-4-6-10/h2-6,8,11,13H,7,9,18H2,1H3,(H,20,24)(H2,19,21,22)/t11-,13+/m1/s1
• InChIKey: AMFMRMVUNKNZDY-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.081854
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.452305
• LogD (pH = 7.4): -2.2490382
• Log P: -0.5114453
• 摩尔折射率: 94.0699 cm^3
• 极化性: 36.52349 Å^3
• 极化表面积: 127.23 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: 3
• Log P: -2.04
• LOG S: -1.25
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 3