6-methoxy-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidin-4-amine

• ChemBase编号: 335307
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c12=NCCCn1c(cs2)CCNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C13H17N5OS/c1-19-12-7-11(16-9-17-12)14-5-3-10-8-20-13-15-4-2-6-18(10)13/h7-9H,2-6H2,1H3,(H,14,16,17)
• InChIKey: DCNNKEVBYLVRDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidin-4-amine
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.596136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.72417396
• LogD (pH = 7.4): 0.6198415
• Log P: 0.73738146
• 摩尔折射率: 84.0496 cm^3
• 极化性: 30.199919 Å^3
• 极化表面积: 62.64 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.65
• 极化表面积: 62.64 Å^2
• 可自由旋转的化学键: 5