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

• ChemBase编号: 711912
• 分子式: C15H21F3N6O
• 平均质量: 358.3620496
• 单一同位素质量: 358.17289398
• SMILES: c1(nc(nc(c1)C(F)(F)F)N1CCCC1)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1nc(nc(c1)C(F)(F)F)N1CCCC1)N
• InChI: InChI=1S/C15H21F3N6O/c1-20-13(25)10-6-9(19)8-24(10)12-7-11(15(16,17)18)21-14(22-12)23-4-2-3-5-23/h7,9-10H,2-6,8,19H2,1H3,(H,20,25)/t9-,10+/m1/s1
• InChIKey: KYQRTCCNRXOSOR-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.699822
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5336877
• LogD (pH = 7.4): -0.680181
• Log P: 1.4664541
• 摩尔折射率: 88.0469 cm^3
• 极化性: 31.74996 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.74
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4