2-{[(4-fluorophenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})amino}butan-1-ol

• ChemBase编号: 552182
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: n1c(nccc1CN(Cc1ccc(F)cc1)C(CO)CC)C(C)C
• Canonical SMILES: CCC(N(Cc1ccnc(n1)C(C)C)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C19H26FN3O/c1-4-18(13-24)23(11-15-5-7-16(20)8-6-15)12-17-9-10-21-19(22-17)14(2)3/h5-10,14,18,24H,4,11-13H2,1-3H3
• InChIKey: GYEPGASIHYRTEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4-fluorophenyl)methyl]({[2-(propan-2-yl)pyrimidin-4-yl]methyl})amino}butan-1-ol
• IUPAC传统名: 2-{[(4-fluorophenyl)methyl][(2-isopropylpyrimidin-4-yl)methyl]amino}butan-1-ol
• 别名: 2-{(4-fluorobenzyl)[(2-isopropylpyrimidin-4-yl)methyl]amino}butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3373613
• LogD (pH = 7.4): 3.749155
• Log P: 3.9160156
• 摩尔折射率: 94.6327 cm^3
• 极化性: 36.418842 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.28
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 8