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

• ChemBase编号: 621085
• 分子式: C19H26FN5
• 平均质量: 343.4416432
• 单一同位素质量: 343.21722408
• SMILES: c1(ncc(CN2CCN(Cc3c(F)cccc3)CCC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H26FN5/c1-23(2)19-21-12-16(13-22-19)14-24-8-5-9-25(11-10-24)15-17-6-3-4-7-18(17)20/h3-4,6-7,12-13H,5,8-11,14-15H2,1-2H3
• InChIKey: CXOPRDUPIUZRAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12926789
• LogD (pH = 7.4): 1.6618313
• Log P: 2.5522165
• 摩尔折射率: 101.3841 cm^3
• 极化性: 37.813103 Å^3
• 极化表面积: 35.5 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: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.45
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5