2-(5-fluoro-2-methylphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 570774
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(C(N2CCN(c3ncccn3)CCC2)C(=O)O)c(ccc(c1)F)C
• Canonical SMILES: OC(=O)C(c1cc(F)ccc1C)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H21FN4O2/c1-13-4-5-14(19)12-15(13)16(17(24)25)22-8-3-9-23(11-10-22)18-20-6-2-7-21-18/h2,4-7,12,16H,3,8-11H2,1H3,(H,24,25)
• InChIKey: NFHHEPOUMRJOIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-2-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: (5-fluoro-2-methylphenyl)[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]acetic acid
• 别名: (5-fluoro-2-methylphenyl)(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 0.8596982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.085559614
• LogD (pH = 7.4): 0.06814005
• Log P: 0.085284084
• 摩尔折射率: 93.7125 cm^3
• 极化性: 34.929394 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.66
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4