(1,3-benzothiazol-2-ylmethyl)(methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 482719
• 分子式: C24H27N5OS
• 平均质量: 433.56908
• 单一同位素质量: 433.19363151
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1nc2c(s1)cccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCCCC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C24H27N5OS/c1-17-9-8-14-29-19(22(26-23(17)29)24(30)28-12-6-3-7-13-28)15-27(2)16-21-25-18-10-4-5-11-20(18)31-21/h4-5,8-11,14H,3,6-7,12-13,15-16H2,1-2H3
• InChIKey: UGOGRGYATNPGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1,3-benzothiazol-2-ylmethyl)(methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: (1,3-benzothiazol-2-ylmethyl)(methyl){[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: (1,3-benzothiazol-2-ylmethyl)methyl{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6669488
• LogD (pH = 7.4): 3.566218
• Log P: 3.6064432
• 摩尔折射率: 125.0499 cm^3
• 极化性: 48.3086 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.1
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5