N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 865168
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1cn2c(n1)nccc2)C
• InChI: InChI=1S/C18H21N5O/c1-13-7-4-5-8-14(13)16(22(2)3)11-20-17(24)15-12-23-10-6-9-19-18(23)21-15/h4-10,12,16H,11H2,1-3H3,(H,20,24)
• InChIKey: ZMJRLYRISFPIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.428364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1487416
• LogD (pH = 7.4): 0.6220473
• Log P: 1.5837677
• 摩尔折射率: 95.7358 cm^3
• 极化性: 35.495827 Å^3
• 极化表面积: 62.53 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: 1.81
• LOG S: -3.1
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5