3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide

• ChemBase编号: 837045
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCc1c(nns1)C(C)C)C)ncn2
• Canonical SMILES: O=C(NCc1snnc1C(C)C)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C16H21N7OS/c1-9(2)15-13(25-22-21-15)7-17-14(24)6-5-12-10(3)20-16-18-8-19-23(16)11(12)4/h8-9H,5-7H2,1-4H3,(H,17,24)
• InChIKey: AVIQBGBYXBLTBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.569028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8630749
• LogD (pH = 7.4): 1.8630769
• Log P: 1.8630769
• 摩尔折射率: 108.4612 cm^3
• 极化性: 35.66251 Å^3
• 极化表面积: 97.96 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.5
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 6