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

• ChemBase编号: 826421
• 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)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN5/c1-2-21-19-22-12-17(13-23-19)15-25-9-3-8-24(10-11-25)14-16-4-6-18(20)7-5-16/h4-7,12-13H,2-3,8-11,14-15H2,1H3,(H,21,22,23)
• InChIKey: AMTDSUDQOQSLJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55259854
• LogD (pH = 7.4): 1.2352749
• Log P: 2.2737586
• 摩尔折射率: 101.8979 cm^3
• 极化性: 37.813545 Å^3
• 极化表面积: 44.29 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: 1.73
• LOG S: -2.17
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6