2-[(4-cyclopentylpyrimidin-2-yl)amino]-1-phenylethan-1-ol

• ChemBase编号: 742413
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(nccc1C1CCCC1)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H21N3O/c21-16(14-8-2-1-3-9-14)12-19-17-18-11-10-15(20-17)13-6-4-5-7-13/h1-3,8-11,13,16,21H,4-7,12H2,(H,18,19,20)
• InChIKey: APZRJMMDVPQJCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-1-phenylethanol
• 别名: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 13.980706
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.082363
• LogD (pH = 7.4): 3.0955703
• Log P: 3.0957415
• 摩尔折射率: 84.6299 cm^3
• 极化性: 31.97121 Å^3
• 极化表面积: 58.04 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: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.16
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5