1-[(3-fluorophenyl)methyl]-4-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 781270
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(ncc(CN2CCN(Cc3cc(F)ccc3)CCC2)cn1)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C21H28FN5O/c22-20-4-1-3-18(13-20)16-25-5-2-6-26(8-7-25)17-19-14-23-21(24-15-19)27-9-11-28-12-10-27/h1,3-4,13-15H,2,5-12,16-17H2
• InChIKey: LMRJUGHBLKHEHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-1,4-diazepane
• 别名: 1-(3-fluorobenzyl)-4-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.46534035
• LogD (pH = 7.4): 1.3235255
• Log P: 2.333716
• 摩尔折射率: 110.4586 cm^3
• 极化性: 41.467106 Å^3
• 极化表面积: 44.73 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.29
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5