4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-6-methylpyrimidin-2-amine

• ChemBase编号: 406662
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(C(=O)N2CCN(Cc3c(F)cccc3)CCC2)nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN5O/c1-13-11-16(22-18(20)21-13)17(25)24-8-4-7-23(9-10-24)12-14-5-2-3-6-15(14)19/h2-3,5-6,11H,4,7-10,12H2,1H3,(H2,20,21,22)
• InChIKey: FLUIKDBSTBLNHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(2-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl}-6-methylpyrimidin-2-amine
• 别名: 4-{[4-(2-fluorobenzyl)-1,4-diazepan-1-yl]carbonyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.177536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.056473933
• LogD (pH = 7.4): 1.365103
• Log P: 1.4890628
• 摩尔折射率: 96.2045 cm^3
• 极化性: 35.402824 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.94
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3