3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide

• ChemBase编号: 488755
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1n2c(nc1)c(ccc2)C
• Canonical SMILES: O=C(NCc1cnc2n1cccc2C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H21N5O2/c1-12-5-4-7-23-15(11-20-17(12)23)10-19-16(24)6-8-22-14(3)9-13(2)21-18(22)25/h4-5,7,9,11H,6,8,10H2,1-3H3,(H,19,24)
• InChIKey: OCBPCVUBIODMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.352086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6513815
• LogD (pH = 7.4): 0.067262866
• Log P: 0.11134617
• 摩尔折射率: 97.1837 cm^3
• 极化性: 35.651596 Å^3
• 极化表面积: 79.07 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.42
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 5