(2S,4R)-4-amino-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 478505
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: c1(N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)nc(nc(c1C)C)N(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1c1nc(nc(c1C)C)N(C)C)N)CC
• InChI: InChI=1S/C17H30N6O/c1-7-22(8-2)16(24)14-9-13(18)10-23(14)15-11(3)12(4)19-17(20-15)21(5)6/h13-14H,7-10,18H2,1-6H3/t13-,14+/m1/s1
• InChIKey: LPJXMLBEAZLTCV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.455809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2164683
• LogD (pH = 7.4): -1.0405937
• Log P: 1.3790413
• 摩尔折射率: 98.9308 cm^3
• 极化性: 36.61016 Å^3
• 极化表面积: 78.59 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.67
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5