N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 580214
• 分子式: C17H19F3N4
• 平均质量: 336.3547696
• 单一同位素质量: 336.15618129
• SMILES: C(c1nc(ncc1)NCCN1CC(CC1)c1ccccc1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NCCN1CCC(C1)c1ccccc1)(F)F
• InChI: InChI=1S/C17H19F3N4/c18-17(19,20)15-6-8-21-16(23-15)22-9-11-24-10-7-14(12-24)13-4-2-1-3-5-13/h1-6,8,14H,7,9-12H2,(H,21,22,23)
• InChIKey: FTBXJWKEGAUDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.875384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3183041
• LogD (pH = 7.4): 2.002983
• Log P: 3.3882172
• 摩尔折射率: 88.5905 cm^3
• 极化性: 32.063503 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.52
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6