N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 528671
• 分子式: C21H22FN5
• 平均质量: 363.4312832
• 单一同位素质量: 363.18592395
• SMILES: n1c(nccc1c1ncccc1)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C21H22FN5/c22-17-8-6-16(7-9-17)20(27-13-3-4-14-27)15-25-21-24-12-10-19(26-21)18-5-1-2-11-23-18/h1-2,5-12,20H,3-4,13-15H2,(H,24,25,26)
• InChIKey: MWMMYRSEGDPRSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.719381
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0574217
• LogD (pH = 7.4): 2.83134
• Log P: 3.7539372
• 摩尔折射率: 105.1567 cm^3
• 极化性: 40.83144 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.75
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6