(1H-1,3-benzodiazol-2-ylmethyl)(methyl){[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 334855
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1nc2c([nH]1)cccc2)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCOCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H24N6O2/c1-26(15-19-23-16-6-2-3-7-17(16)24-19)14-18-21(22(29)27-10-12-30-13-11-27)25-20-8-4-5-9-28(18)20/h2-9H,10-15H2,1H3,(H,23,24)
• InChIKey: YPSJAHKPZKYVJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl){[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: (1H-1,3-benzodiazol-2-ylmethyl)(methyl){[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: (1H-benzimidazol-2-ylmethyl)methyl{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 11.480396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43761247
• LogD (pH = 7.4): 1.146507
• Log P: 1.1701874
• 摩尔折射率: 114.781 cm^3
• 极化性: 44.41159 Å^3
• 极化表面积: 78.76 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: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.81
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 5