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

• ChemBase编号: 864787
• 分子式: C14H21F3N6O
• 平均质量: 346.3513496
• 单一同位素质量: 346.17289398
• SMILES: c1(nc(nc(c1)C(F)(F)F)N(C)C)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1c1nc(nc(c1)C(F)(F)F)N(C)C)N
• InChI: InChI=1S/C14H21F3N6O/c1-4-19-12(24)9-5-8(18)7-23(9)11-6-10(14(15,16)17)20-13(21-11)22(2)3/h6,8-9H,4-5,7,18H2,1-3H3,(H,19,24)/t8-,9-/m0/s1
• InChIKey: COYJCRMDFLXDGG-IUCAKERBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594107
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5830978
• LogD (pH = 7.4): -0.729174
• Log P: 1.4174646
• 摩尔折射率: 85.2545 cm^3
• 极化性: 30.636383 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: 1.18
• LOG S: -2.73
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5