6-methyl-2-({4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}methyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 512176
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2[nH]c(=O)cc(n2)C)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(cnc1c1ccccc1)Cc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C21H20N6O/c1-3-9-27-12-17(11-23-27)21-20(16-7-5-4-6-8-16)22-14-26(21)13-18-24-15(2)10-19(28)25-18/h3-8,10-12,14H,1,9,13H2,2H3,(H,24,25,28)
• InChIKey: OMQKZUMBNFFNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}methyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazol-1-yl}methyl)-3H-pyrimidin-4-one
• 别名: 2-{[5-(1-allyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.07576
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1085703
• LogD (pH = 7.4): 2.2223046
• Log P: 2.2321818
• 摩尔折射率: 120.3632 cm^3
• 极化性: 43.18399 Å^3
• 极化表面积: 77.1 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: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.86
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 6