5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 728206
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C18H21FN4O2/c1-13-20-11-15(17(24)21-13)18(25)23-8-4-7-22(9-10-23)12-14-5-2-3-6-16(14)19/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,20,21,24)
• InChIKey: OUUPUNWVEYYXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-2-methylpyrimidin-4-ol
• 别名: 5-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-2-methylpyrimidin-4-ol

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.940397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2683716
• LogD (pH = 7.4): 2.4786894
• Log P: 2.5737026
• 摩尔折射率: 94.2574 cm^3
• 极化性: 34.886307 Å^3
• 极化表面积: 69.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.12
• 极化表面积: 69.56 Å^2