2-(butylsulfanyl)-N4-{1-oxa-8-azaspiro[4.5]decan-3-yl}pyrimidine-4,6-diamine

• ChemBase编号: 393643
• 分子式: C16H27N5OS
• 平均质量: 337.48348
• 单一同位素质量: 337.19363151
• SMILES: n1c(nc(cc1NC1CC2(OC1)CCNCC2)N)SCCCC
• Canonical SMILES: CCCCSc1nc(NC2COC3(C2)CCNCC3)cc(n1)N
• InChI: InChI=1S/C16H27N5OS/c1-2-3-8-23-15-20-13(17)9-14(21-15)19-12-10-16(22-11-12)4-6-18-7-5-16/h9,12,18H,2-8,10-11H2,1H3,(H3,17,19,20,21)
• InChIKey: VBTCRMFQEVYQIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-N4-{1-oxa-8-azaspiro[4.5]decan-3-yl}pyrimidine-4,6-diamine
• IUPAC传统名: 2-(butylsulfanyl)-N4-{1-oxa-8-azaspiro[4.5]decan-3-yl}pyrimidine-4,6-diamine
• 别名: 2-(butylthio)-N-1-oxa-8-azaspiro[4.5]dec-3-ylpyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 18.07841
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0894573
• LogD (pH = 7.4): -1.0645448
• Log P: 1.8783802
• 摩尔折射率: 98.5273 cm^3
• 极化性: 36.75124 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.18
• LOG S: -2.52
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6