1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 639661
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1nc2n(n1)c(C)cc(n2)C
• InChI: InChI=1S/C17H21N7OS/c1-11-8-12(2)24-17(18-11)20-15(21-24)16(25)23-6-4-22(5-7-23)9-14-10-26-13(3)19-14/h8,10H,4-7,9H2,1-3H3
• InChIKey: HPYRPMVVMLPKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 5,7-dimethyl-2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0762156
• LogD (pH = 7.4): 1.1972075
• Log P: 1.1989902
• 摩尔折射率: 111.6684 cm^3
• 极化性: 37.095154 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.19
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 3