(2S,4S)-4-amino-N-ethyl-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase编号: 725846
• 分子式: C16H23F3N6O
• 平均质量: 372.3886296
• 单一同位素质量: 372.18854405
• SMILES: c1(nc(nc(c1)C(F)(F)F)N1CCCC1)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)N1CCCC1)N
• InChI: InChI=1S/C16H23F3N6O/c1-2-21-14(26)11-7-10(20)9-25(11)13-8-12(16(17,18)19)22-15(23-13)24-5-3-4-6-24/h8,10-11H,2-7,9,20H2,1H3,(H,21,26)/t10-,11-/m0/s1
• InChIKey: DPHXDFATCWASHD-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.667961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1768796
• LogD (pH = 7.4): -0.32337263
• Log P: 1.8232621
• 摩尔折射率: 92.7955 cm^3
• 极化性: 33.559887 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: 1.62
• LOG S: -3.3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5