4-(4-cyclopentyl-1,4-diazepan-1-yl)-5-ethylpyrimidin-2-amine

• ChemBase编号: 673996
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: n1c(N2CCN(C3CCCC3)CCC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCCN(CC1)C1CCCC1)N
• InChI: InChI=1S/C16H27N5/c1-2-13-12-18-16(17)19-15(13)21-9-5-8-20(10-11-21)14-6-3-4-7-14/h12,14H,2-11H2,1H3,(H2,17,18,19)
• InChIKey: ATNQWHZUIBVPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-cyclopentyl-1,4-diazepan-1-yl)-5-ethylpyrimidin-2-amine
• IUPAC传统名: 4-(4-cyclopentyl-1,4-diazepan-1-yl)-5-ethylpyrimidin-2-amine
• 别名: 4-(4-cyclopentyl-1,4-diazepan-1-yl)-5-ethylpyrimidin-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): -1.4550734
• LogD (pH = 7.4): 0.841157
• Log P: 2.8218682
• 摩尔折射率: 89.0817 cm^3
• 极化性: 32.903008 Å^3
• 极化表面积: 58.28 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: 2.97
• LOG S: -2.82
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3