3-methyl-3-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 534555
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)Nc1c(nc(cc1C)C)C)C
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C19H23N5O/c1-12-10-13(2)20-15(4)18(12)22-19(25)23(5)11-16-14(3)21-17-8-6-7-9-24(16)17/h6-10H,11H2,1-5H3,(H,22,25)
• InChIKey: VTODOTUJRUSDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 3-methyl-3-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.692514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37751037
• LogD (pH = 7.4): 1.3448952
• Log P: 1.4454001
• 摩尔折射率: 100.4184 cm^3
• 极化性: 36.894466 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.0
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 3