N4-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 745800
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(c(cnc1N)CC)NCC1(COCC)CCC1
• Canonical SMILES: CCOCC1(CCC1)CNc1nc(N)ncc1CC
• InChI: InChI=1S/C14H24N4O/c1-3-11-8-16-13(15)18-12(11)17-9-14(6-5-7-14)10-19-4-2/h8H,3-7,9-10H2,1-2H3,(H3,15,16,17,18)
• InChIKey: KQWFQSMYOGGQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-{[1-(ethoxymethyl)cyclobutyl]methyl}-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.58532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9819231
• LogD (pH = 7.4): 2.0579467
• Log P: 2.2471313
• 摩尔折射率: 79.7338 cm^3
• 极化性: 29.117176 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.27
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 7