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

• ChemBase编号: 794706
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)c2c(nc(nc2)N)c2ccccc2)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cnc(nc1c1ccccc1)N)N)CC
• InChI: InChI=1S/C20H26N6O2/c1-3-25(4-2)19(28)16-10-14(21)12-26(16)18(27)15-11-23-20(22)24-17(15)13-8-6-5-7-9-13/h5-9,11,14,16H,3-4,10,12,21H2,1-2H3,(H2,22,23,24)/t14-,16+/m1/s1
• InChIKey: KKXLFZKFYXLXQB-ZBFHGGJFSA-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,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2-amino-4-phenylpyrimidine-5-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[(2-amino-4-phenylpyrimidin-5-yl)carbonyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.793553
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5150123
• LogD (pH = 7.4): -1.3117422
• Log P: 0.42584673
• 摩尔折射率: 108.4638 cm^3
• 极化性: 42.045498 Å^3
• 极化表面积: 118.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.73
• 极化表面积: 118.44 Å^2
• 可自由旋转的化学键: 5