5-(propan-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 712291
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C15H20N4O2S/c1-10(2)13-8-12(18-21-13)14(20)16-6-4-11-9-22-15-17-5-3-7-19(11)15/h8-10H,3-7H2,1-2H3,(H,16,20)
• InChIKey: NZWYGMHMEOZZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-isopropyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.398597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29873255
• LogD (pH = 7.4): 0.95242417
• Log P: 1.0686386
• 摩尔折射率: 89.2917 cm^3
• 极化性: 32.62936 Å^3
• 极化表面积: 70.73 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: 0.71
• LOG S: -2.14
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5