N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 398767
• 分子式: C20H19N5OS
• 平均质量: 377.46276
• 单一同位素质量: 377.13103125
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1n(C2CC2)cnc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1C)NCc1cncn1C1CC1
• InChI: InChI=1S/C20H19N5OS/c1-13-4-2-3-5-16(13)17-10-24-18(11-27-20(24)23-17)19(26)22-9-15-8-21-12-25(15)14-6-7-14/h2-5,8,10-12,14H,6-7,9H2,1H3,(H,22,26)
• InChIKey: VOSVLJKLAFAMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(3-cyclopropylimidazol-4-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.979704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0780368
• LogD (pH = 7.4): 2.518572
• Log P: 2.5493102
• 摩尔折射率: 116.7232 cm^3
• 极化性: 40.488476 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.7
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5