5-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 594140
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: c1(c(n2c(n1)scc2)CN1C[C@H](CC1)N(C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN([C@H]1CCN(C1)Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C22H29N5OS/c1-24(2)18-10-12-26(15-18)16-19-20(23-22-27(19)13-14-29-22)21(28)25(3)11-9-17-7-5-4-6-8-17/h4-8,13-14,18H,9-12,15-16H2,1-3H3/t18-/m0/s1
• InChIKey: ULCXUJYUEHPWNY-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl}-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]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): -1.0634915
• LogD (pH = 7.4): 0.26546553
• Log P: 2.3184721
• 摩尔折射率: 130.3857 cm^3
• 极化性: 45.142204 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.2
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 7