5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 865916
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC2CC2)CC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nc2n(c1CN1CCN(CC1)CC1CC1)ccs2)CCc1ccccc1
• InChI: InChI=1S/C24H31N5OS/c1-26(10-9-19-5-3-2-4-6-19)23(30)22-21(29-15-16-31-24(29)25-22)18-28-13-11-27(12-14-28)17-20-7-8-20/h2-6,15-16,20H,7-14,17-18H2,1H3
• InChIKey: GGGWNHMIXLPIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[4-(cyclopropylmethyl)-1-piperazinyl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09945505
• LogD (pH = 7.4): 1.8497972
• Log P: 2.9793227
• 摩尔折射率: 137.7921 cm^3
• 极化性: 48.096703 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.22
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 8