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

• ChemBase编号: 468988
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N(Cc1nc(sc1)C(C)C)C)C)ncn2
• Canonical SMILES: CN(C(=O)CCc1c(C)nc2n(c1C)ncn2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C18H24N6OS/c1-11(2)17-22-14(9-26-17)8-23(5)16(25)7-6-15-12(3)21-18-19-10-20-24(18)13(15)4/h9-11H,6-8H2,1-5H3
• InChIKey: KYCKOOYDBBDWKN-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-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}propanamide
• IUPAC传统名: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide
• 别名: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0969393
• LogD (pH = 7.4): 2.0975277
• Log P: 2.0975351
• 摩尔折射率: 113.8112 cm^3
• 极化性: 38.307842 Å^3
• 极化表面积: 76.28 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.79
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 6