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

• ChemBase编号: 347256
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: N1(c2ccc(cc2)F)CCN(Cc2cnc(nc2)CCOC)CCC1
• Canonical SMILES: COCCc1ncc(cn1)CN1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-25-12-7-19-21-13-16(14-22-19)15-23-8-2-9-24(11-10-23)18-5-3-17(20)4-6-18/h3-6,13-14H,2,7-12,15H2,1H3
• InChIKey: PDSFSLZLJXWDIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1547685
• LogD (pH = 7.4): 1.9049152
• Log P: 2.4915464
• 摩尔折射率: 98.6726 cm^3
• 极化性: 36.91303 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 1.41
• LOG S: -1.91
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6