5-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpyrimidin-2-amine

• ChemBase编号: 523202
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(n2c(nc1)cccc2)CN(c1ncc(cn1)CC)C
• Canonical SMILES: CCc1cnc(nc1)N(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C15H17N5/c1-3-12-8-17-15(18-9-12)19(2)11-13-10-16-14-6-4-5-7-20(13)14/h4-10H,3,11H2,1-2H3
• InChIKey: FVPQZTFQVFKNBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-N-methylpyrimidin-2-amine
• 别名: 5-ethyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.585339
• LogD (pH = 7.4): 2.199722
• Log P: 2.2253332
• 摩尔折射率: 81.1076 cm^3
• 极化性: 29.513672 Å^3
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.69
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4