5-ethyl-4-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidin-2-amine

• ChemBase编号: 318952
• 分子式: C18H24FN5
• 平均质量: 329.4150632
• 单一同位素质量: 329.20157401
• SMILES: n1c(N2CCN(Cc3cc(F)ccc3)CCC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCCN(CC1)Cc1cccc(c1)F)N
• InChI: InChI=1S/C18H24FN5/c1-2-15-12-21-18(20)22-17(15)24-8-4-7-23(9-10-24)13-14-5-3-6-16(19)11-14/h3,5-6,11-12H,2,4,7-10,13H2,1H3,(H2,20,21,22)
• InChIKey: JDURUAXKMCWOES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}pyrimidin-2-amine
• 别名: 5-ethyl-4-[4-(3-fluorobenzyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.561028
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.036712233
• LogD (pH = 7.4): 2.5978081
• Log P: 3.3343413
• 摩尔折射率: 97.4975 cm^3
• 极化性: 35.511208 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.22
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4