7-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 623765
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: n12c(nc(cc1=O)CN(C1CCN(CC1)C)CCCOC)sc(c2)C
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C18H28N4O2S/c1-14-12-22-17(23)11-15(19-18(22)25-14)13-21(7-4-10-24-3)16-5-8-20(2)9-6-16/h11-12,16H,4-10,13H2,1-3H3
• InChIKey: BLRWLQOSRLOZLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[(3-methoxypropyl)(1-methylpiperidin-4-yl)amino]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[(3-methoxypropyl)(1-methyl-4-piperidinyl)amino]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4074514
• LogD (pH = 7.4): -0.8710566
• Log P: 1.0696911
• 摩尔折射率: 105.9906 cm^3
• 极化性: 39.98789 Å^3
• 极化表面积: 48.38 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.37
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7