N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(methylsulfanyl)pyrimidine-4,6-diamine

• ChemBase编号: 477973
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: n1c(nc(cc1NC1CC2(OCC1)CCOCC2)N)SC
• Canonical SMILES: CSc1nc(NC2CCOC3(C2)CCOCC3)cc(n1)N
• InChI: InChI=1S/C14H22N4O2S/c1-21-13-17-11(15)8-12(18-13)16-10-2-5-20-14(9-10)3-6-19-7-4-14/h8,10H,2-7,9H2,1H3,(H3,15,16,17,18)
• InChIKey: DTODMHFMEWIQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(methylsulfanyl)pyrimidine-4,6-diamine
• IUPAC传统名: N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(methylsulfanyl)pyrimidine-4,6-diamine
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(methylthio)pyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 19.57776
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7380874
• LogD (pH = 7.4): 0.5728944
• Log P: 1.0356468
• 摩尔折射率: 87.789 cm^3
• 极化性: 32.259197 Å^3
• 极化表面积: 82.29 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: 2
• Log P: 1.16
• LOG S: -2.15
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 3