5-methyl-N4-{1-oxaspiro[4.5]decan-3-yl}pyrimidine-2,4-diamine

• ChemBase编号: 532701
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n1c(c(cnc1N)C)NC1CC2(OC1)CCCCC2
• Canonical SMILES: Nc1ncc(c(n1)NC1COC2(C1)CCCCC2)C
• InChI: InChI=1S/C14H22N4O/c1-10-8-16-13(15)18-12(10)17-11-7-14(19-9-11)5-3-2-4-6-14/h8,11H,2-7,9H2,1H3,(H3,15,16,17,18)
• InChIKey: FOPCMQMAVCBNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-{1-oxaspiro[4.5]decan-3-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-{1-oxaspiro[4.5]decan-3-yl}pyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-1-oxaspiro[4.5]dec-3-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.62024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.838042
• LogD (pH = 7.4): 1.9141397
• Log P: 2.1045182
• 摩尔折射率: 77.4311 cm^3
• 极化性: 28.39346 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.1
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 2