2-(dimethylamino)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 385106
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12nc(cn1cccn2)CNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1cn2c(n1)nccc2)C
• InChI: InChI=1S/C18H21N5O/c1-13-6-4-7-14(10-13)16(22(2)3)17(24)20-11-15-12-23-9-5-8-19-18(23)21-15/h4-10,12,16H,11H2,1-3H3,(H,20,24)
• InChIKey: MNAZCSSRCHNNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{imidazo[1,2-a]pyrimidin-2-ylmethyl}-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.480048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68257517
• LogD (pH = 7.4): 0.89335704
• Log P: 1.1747311
• 摩尔折射率: 95.0127 cm^3
• 极化性: 35.699944 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: 1.67
• LOG S: -2.98
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5