N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-(propan-2-yl)-1,3-thiazole-2-carboxamide

• ChemBase编号: 589096
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: n1c(scc1C(C)C)C(=O)NCc1n2c(nc1)cncc2
• Canonical SMILES: O=C(c1scc(n1)C(C)C)NCc1cnc2n1ccnc2
• InChI: InChI=1S/C14H15N5OS/c1-9(2)11-8-21-14(18-11)13(20)17-6-10-5-16-12-7-15-3-4-19(10)12/h3-5,7-9H,6H2,1-2H3,(H,17,20)
• InChIKey: MZVAKSVAVACVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-(propan-2-yl)-1,3-thiazole-2-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyrazin-3-ylmethyl}-4-isopropyl-1,3-thiazole-2-carboxamide
• 别名: N-(imidazo[1,2-a]pyrazin-3-ylmethyl)-4-isopropyl-1,3-thiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.361074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67005956
• LogD (pH = 7.4): 0.6718702
• Log P: 0.67189753
• 摩尔折射率: 80.7232 cm^3
• 极化性: 29.956116 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.21
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4