4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase编号: 470881
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: n1c(N2CCN(c3ccc(cc3)F)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN5O/c1-23-15-11-14(19-16(18)20-15)22-8-2-7-21(9-10-22)13-5-3-12(17)4-6-13/h3-6,11H,2,7-10H2,1H3,(H2,18,19,20)
• InChIKey: VYDUDYAHTJPSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.353842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.651443
• LogD (pH = 7.4): 2.8615568
• Log P: 2.9797847
• 摩尔折射率: 90.5179 cm^3
• 极化性: 32.241768 Å^3
• 极化表面积: 67.51 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: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.99
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3