2-(butylsulfanyl)-6-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}pyrimidin-4-amine

• ChemBase编号: 395232
• 分子式: C16H29N5OS
• 平均质量: 339.49936
• 单一同位素质量: 339.20928157
• SMILES: n1c(N2CC(CN(C)C)COCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCOCC(C1)CN(C)C
• InChI: InChI=1S/C16H29N5OS/c1-4-5-8-23-16-18-14(17)9-15(19-16)21-6-7-22-12-13(11-21)10-20(2)3/h9,13H,4-8,10-12H2,1-3H3,(H2,17,18,19)
• InChIKey: MMUABTUAEUSUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}pyrimidin-4-amine
• 别名: 2-(butylthio)-6-{6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1278155
• LogD (pH = 7.4): 0.6327143
• Log P: 2.8988225
• 摩尔折射率: 100.757 cm^3
• 极化性: 37.476448 Å^3
• 极化表面积: 67.51 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -2.97
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 7