methyl(1,2-oxazol-3-ylmethyl){[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 384430
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(n2c(n1)cccc2)CN(Cc1nocc1)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)C(=O)N1CCCC1)Cc1nocc1
• InChI: InChI=1S/C18H21N5O2/c1-21(12-14-7-11-25-20-14)13-15-17(18(24)22-8-4-5-9-22)19-16-6-2-3-10-23(15)16/h2-3,6-7,10-11H,4-5,8-9,12-13H2,1H3
• InChIKey: AVRITKOWYXGHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1,2-oxazol-3-ylmethyl){[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: methyl(1,2-oxazol-3-ylmethyl){[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: (3-isoxazolylmethyl)methyl{[2-(1-pyrrolidinylcarbonyl)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): 0.41214415
• LogD (pH = 7.4): 0.8705781
• Log P: 0.88107795
• 摩尔折射率: 95.9298 cm^3
• 极化性: 35.40698 Å^3
• 极化表面积: 66.88 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: 0
• Log P: 0.23
• LOG S: -1.49
• 极化表面积: 66.88 Å^2
• 可自由旋转的化学键: 5