7-(propan-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 646141
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc(sc1)N1CCCC1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)NCc1csc(n1)N1CCCC1)C
• InChI: InChI=1S/C17H21N7OS/c1-11(2)14-7-13(22-16-19-10-20-24(14)16)15(25)18-8-12-9-26-17(21-12)23-5-3-4-6-23/h7,9-11H,3-6,8H2,1-2H3,(H,18,25)
• InChIKey: MVFADDNQLSGERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(propan-2-yl)-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.706946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.422226
• LogD (pH = 7.4): 2.4226
• Log P: 2.422605
• 摩尔折射率: 112.095 cm^3
• 极化性: 36.864925 Å^3
• 极化表面积: 88.31 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.49
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 5