6-{[(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 452586
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: c12=NCCCn1c(cs2)CCNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCc2csc3=NCCCn23)CNCCOC1
• InChI: InChI=1S/C14H24N4O2S/c19-14(10-16-5-7-20-11-14)9-15-4-2-12-8-21-13-17-3-1-6-18(12)13/h8,15-16,19H,1-7,9-11H2
• InChIKey: NJKAAXMNOYWKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-({[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.305309
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -7.927773
• LogD (pH = 7.4): -4.3483944
• Log P: -1.2987245
• 摩尔折射率: 86.3877 cm^3
• 极化性: 33.41627 Å^3
• 极化表面积: 69.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.96
• LOG S: -1.1
• 极化表面积: 69.12 Å^2
• 可自由旋转的化学键: 5