(2S,4S)-4-amino-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 720488
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: n1c(N2[C@H](C(=O)NCC)C[C@@H](C2)N)cc(nc1N(C)C)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1c1cc(CC)nc(n1)N(C)C)N
• InChI: InChI=1S/C15H26N6O/c1-5-11-8-13(19-15(18-11)20(3)4)21-9-10(16)7-12(21)14(22)17-6-2/h8,10,12H,5-7,9,16H2,1-4H3,(H,17,22)/t10-,12-/m0/s1
• InChIKey: OANMKNXBOUSENG-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[2-(dimethylamino)-6-ethylpyrimidin-4-yl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.327981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6484096
• LogD (pH = 7.4): -1.4700725
• Log P: 0.9856718
• 摩尔折射率: 88.8712 cm^3
• 极化性: 33.009064 Å^3
• 极化表面积: 87.38 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: 2
• Log P: 0.45
• LOG S: -1.82
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5