5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 483396
• 分子式: C13H18F3N5O
• 平均质量: 317.3101296
• 单一同位素质量: 317.14634488
• SMILES: N1(C(=O)c2c(C(F)(F)F)nc(nc2)N)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1cnc(nc1C(F)(F)F)N
• InChI: InChI=1S/C13H18F3N5O/c1-2-3-7-5-21(6-9(7)17)11(22)8-4-19-12(18)20-10(8)13(14,15)16/h4,7,9H,2-3,5-6,17H2,1H3,(H2,18,19,20)/t7-,9-/m0/s1
• InChIKey: RVBCDRIINANSLO-CBAPKCEASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: 5-[(3R,4S)-3-amino-4-propylpyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: 5-{[(3R*,4S*)-3-amino-4-propyl-1-pyrrolidinyl]carbonyl}-4-(trifluoromethyl)-2-pyrimidinamine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.51184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9989992
• LogD (pH = 7.4): -1.0009491
• Log P: 0.9809657
• 摩尔折射率: 75.977 cm^3
• 极化性: 27.469227 Å^3
• 极化表面积: 98.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.1
• 极化表面积: 98.13 Å^2