N,8-dimethyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 575381
• 分子式: C25H29N5OS
• 平均质量: 447.59566
• 单一同位素质量: 447.20928157
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1nc(sc1)C)C)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N(CCc1ccccc1)C)Cc1csc(n1)C
• InChI: InChI=1S/C25H29N5OS/c1-18-9-8-13-30-22(16-28(3)15-21-17-32-19(2)26-21)23(27-24(18)30)25(31)29(4)14-12-20-10-6-5-7-11-20/h5-11,13,17H,12,14-16H2,1-4H3
• InChIKey: BTJDZPGFCFDOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N,8-dimethyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N,8-dimethyl-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8886082
• LogD (pH = 7.4): 3.4062657
• Log P: 3.4191482
• 摩尔折射率: 131.0047 cm^3
• 极化性: 49.18191 Å^3
• 极化表面积: 53.74 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: 3.06
• LOG S: -4.75
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 8