3-(1-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-N-(2-phenylethyl)formamido)propanamide

• ChemBase编号: 569999
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1c(C)nc2n1cccn2)CCc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-14-17(24-11-5-10-21-19(24)22-14)18(26)23(13-9-16(20)25)12-8-15-6-3-2-4-7-15/h2-7,10-11H,8-9,12-13H2,1H3,(H2,20,25)
• InChIKey: ZTBCFJYMDSCPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-N-(2-phenylethyl)formamido)propanamide
• IUPAC传统名: 3-(1-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-N-(2-phenylethyl)formamido)propanamide
• 别名: N-(3-amino-3-oxopropyl)-2-methyl-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.951457
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0777707
• LogD (pH = 7.4): 0.077845424
• Log P: 0.07784637
• 摩尔折射率: 100.1042 cm^3
• 极化性: 37.034996 Å^3
• 极化表面积: 93.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.46
• 极化表面积: 93.59 Å^2
• 可自由旋转的化学键: 7