5-fluoro-N,N-dimethyl-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine

• ChemBase编号: 451662
• 分子式: C17H23FN6
• 平均质量: 330.4031232
• 单一同位素质量: 330.19682299
• SMILES: n1c(N2CCN(Cc3cnccc3)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(c1nc(ncc1F)N1CCCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C17H23FN6/c1-22(2)16-15(18)12-20-17(21-16)24-8-4-7-23(9-10-24)13-14-5-3-6-19-11-14/h3,5-6,11-12H,4,7-10,13H2,1-2H3
• InChIKey: SGSZGONIKGIZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,N-dimethyl-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N,N-dimethyl-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• 别名: 5-fluoro-N,N-dimethyl-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.22461127
• LogD (pH = 7.4): 1.5246426
• Log P: 2.0956488
• 摩尔折射率: 95.4266 cm^3
• 极化性: 34.707832 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -0.66
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4