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

• ChemBase编号: 528469
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(CC1OCCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cn2c(n1)nccc2)CC1CCCO1)C
• InChI: InChI=1S/C16H23N5O2/c1-19(2)8-9-20(11-13-5-3-10-23-13)15(22)14-12-21-7-4-6-17-16(21)18-14/h4,6-7,12-13H,3,5,8-11H2,1-2H3
• InChIKey: QHHJYOSVWDTKEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9258602
• LogD (pH = 7.4): -1.17045
• Log P: -0.071628794
• 摩尔折射率: 89.5632 cm^3
• 极化性: 33.33499 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.14
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6