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

• ChemBase编号: 332000
• 分子式: C18H23N7OS
• 平均质量: 385.48652
• 单一同位素质量: 385.16847939
• SMILES: c12n(c(cc(n1)C(=O)N1CCN(Cc3nc(sc3)C)CC1)C(C)C)ncn2
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H23N7OS/c1-12(2)16-8-15(22-18-19-11-20-25(16)18)17(26)24-6-4-23(5-7-24)9-14-10-27-13(3)21-14/h8,10-12H,4-7,9H2,1-3H3
• InChIKey: MWRWSPYPWHXPIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperazine
• IUPAC传统名: 1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 7-isopropyl-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}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): 1.2805481
• LogD (pH = 7.4): 1.4163364
• Log P: 1.418374
• 摩尔折射率: 116.0396 cm^3
• 极化性: 38.99562 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.38
• LOG S: -3.0
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 4