methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 620187
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1sc(nc1)N1CCOCC1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C18H23N5OS/c1-14-16(23-6-4-3-5-17(23)20-14)13-21(2)12-15-11-19-18(25-15)22-7-9-24-10-8-22/h3-6,11H,7-10,12-13H2,1-2H3
• InChIKey: OXNPQYZUXIJSEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl){[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.19482593
• LogD (pH = 7.4): 1.5535018
• Log P: 1.8418162
• 摩尔折射率: 101.5296 cm^3
• 极化性: 37.938484 Å^3
• 极化表面积: 45.9 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: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.64
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 5