5-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 648812
• 分子式: C19H26FN5
• 平均质量: 343.4416432
• 单一同位素质量: 343.21722408
• SMILES: c1(ncc(CN2CCN(Cc3ccc(F)cc3)CCC2)cn1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C19H26FN5/c1-23(2)19-21-12-17(13-22-19)15-25-9-3-8-24(10-11-25)14-16-4-6-18(20)7-5-16/h4-7,12-13H,3,8-11,14-15H2,1-2H3
• InChIKey: UDLLNBLGYYGVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]methyl}-N,N-dimethyl-2-pyrimidinamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.45
• 极化表面积: 35.5 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27202576
• LogD (pH = 7.4): 1.5159096
• Log P: 2.5522165
• 摩尔折射率: 101.3841 cm^3
• 极化性: 37.81325 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5