(2S,4R)-4-amino-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 744944
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)[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(nc1C)N(C)C)N)CC
• InChI: InChI=1S/C17H28N6O2/c1-6-22(7-2)16(25)14-8-12(18)10-23(14)15(24)13-9-19-17(21(4)5)20-11(13)3/h9,12,14H,6-8,10,18H2,1-5H3/t12-,14+/m1/s1
• InChIKey: KSPWQVWIZBKNEU-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-{[2-(dimethylamino)-4-methylpyrimidin-5-yl]carbonyl}-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.3939
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4794893
• LogD (pH = 7.4): -2.2764747
• Log P: -0.538889
• 摩尔折射率: 98.0193 cm^3
• 极化性: 36.57482 Å^3
• 极化表面积: 95.66 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: 1
• Log P: -0.53
• LOG S: -2.6
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 5