5-ethyl-4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

• ChemBase编号: 555840
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c(N2CCN(C(=O)c3occc3)CCC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCCN(CC1)C(=O)c1ccco1)N
• InChI: InChI=1S/C16H21N5O2/c1-2-12-11-18-16(17)19-14(12)20-6-4-7-21(9-8-20)15(22)13-5-3-10-23-13/h3,5,10-11H,2,4,6-9H2,1H3,(H2,17,18,19)
• InChIKey: GSBYEEZBCSTBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• 别名: 5-ethyl-4-[4-(2-furoyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.561007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39258933
• LogD (pH = 7.4): 1.4579942
• Log P: 1.6084816
• 摩尔折射率: 90.0011 cm^3
• 极化性: 32.24078 Å^3
• 极化表面积: 88.49 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: 1.42
• LOG S: -2.34
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3