N-[2-(4-phenylpyrimidin-2-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 480936
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCCc1nc(c2ccccc2)ccn1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15(2)20-23-13-14-26(20)16(3)21(27)24-12-10-19-22-11-9-18(25-19)17-7-5-4-6-8-17/h4-9,11,13-16H,10,12H2,1-3H3,(H,24,27)
• InChIKey: PDRQZCNIIVHYBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpyrimidin-2-yl)ethyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.217422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4139757
• LogD (pH = 7.4): 3.303709
• Log P: 3.4394388
• 摩尔折射率: 105.1002 cm^3
• 极化性: 41.77192 Å^3
• 极化表面积: 72.7 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: 1.92
• LOG S: -3.49
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7