3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 830366
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12n(c(cn1)CNC(=O)CCc1c(nc(nc1C)O)C)cccc2C
• Canonical SMILES: O=C(NCc1cnc2n1cccc2C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H21N5O2/c1-11-5-4-8-23-14(10-20-17(11)23)9-19-16(24)7-6-15-12(2)21-18(25)22-13(15)3/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,24)(H,21,22,25)
• InChIKey: JKHWHXHSFMXYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.355187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.368212
• LogD (pH = 7.4): 1.0868623
• Log P: 1.1309462
• 摩尔折射率: 95.8694 cm^3
• 极化性: 35.58111 Å^3
• 极化表面积: 92.41 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: 5
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.1
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 5