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

• ChemBase编号: 458708
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c12=NCCCn1c(cs2)CCNC(C(=O)Nc1ccc(cc1)C)C
• Canonical SMILES: O=C(C(NCCc1csc2=NCCCn12)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4OS/c1-13-4-6-15(7-5-13)21-17(23)14(2)19-10-8-16-12-24-18-20-9-3-11-22(16)18/h4-7,12,14,19H,3,8-11H2,1-2H3,(H,21,23)
• InChIKey: VOXSFLMTTGAPJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.673232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2995365
• LogD (pH = 7.4): 0.55709755
• Log P: 1.9852164
• 摩尔折射率: 102.6337 cm^3
• 极化性: 38.32544 Å^3
• 极化表面积: 56.73 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: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.13
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 6