N-methyl-5-({[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 710114
• 分子式: C24H30N6OS
• 平均质量: 450.5996
• 单一同位素质量: 450.22018061
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1n(ccn1)C)C(C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CC(N(Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C)Cc1nccn1C)C
• InChI: InChI=1S/C24H30N6OS/c1-18(2)29(17-21-25-11-13-27(21)3)16-20-22(26-24-30(20)14-15-32-24)23(31)28(4)12-10-19-8-6-5-7-9-19/h5-9,11,13-15,18H,10,12,16-17H2,1-4H3
• InChIKey: FJJMKBYNXSKDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amino}methyl)-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-({isopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-({isopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}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): 2.2503645
• LogD (pH = 7.4): 2.993846
• Log P: 3.0278542
• 摩尔折射率: 140.7585 cm^3
• 极化性: 48.831303 Å^3
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.66
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 8