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

• ChemBase编号: 347343
• 分子式: C23H26N6OS
• 平均质量: 434.55714
• 单一同位素质量: 434.18888048
• SMILES: c1(c(n2c(n1)scc2)CN(C(c1ncncc1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(N(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)C)c1ccncn1
• InChI: InChI=1S/C23H26N6OS/c1-17(19-9-11-24-16-25-19)28(3)15-20-21(26-23-29(20)13-14-31-23)22(30)27(2)12-10-18-7-5-4-6-8-18/h4-9,11,13-14,16-17H,10,12,15H2,1-3H3
• InChIKey: NGTZPGFADIYKBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3266182
• LogD (pH = 7.4): 2.7920523
• Log P: 2.8028245
• 摩尔折射率: 135.0486 cm^3
• 极化性: 46.625378 Å^3
• 极化表面积: 66.63 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: 6
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.39
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 8