6-methyl-2-({2-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}amino)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 834799
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1c(c(n(c1)CCNc1[nH]c(=O)cc(n1)C)c1ccncc1)c1ccccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-15-13-18(28)26-21(25-15)23-11-12-27-14-24-19(16-5-3-2-4-6-16)20(27)17-7-9-22-10-8-17/h2-10,13-14H,11-12H2,1H3,(H2,23,25,26,28)
• InChIKey: YOBNMXQFDQJCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({2-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]ethyl}amino)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-({2-[4-phenyl-5-(pyridin-4-yl)imidazol-1-yl]ethyl}amino)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{[2-(4-phenyl-5-pyridin-4-yl-1H-imidazol-1-yl)ethyl]amino}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.101572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6725165
• LogD (pH = 7.4): 1.9709625
• Log P: 1.983776
• 摩尔折射率: 108.3037 cm^3
• 极化性: 43.083225 Å^3
• 极化表面积: 84.2 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: 2
• Log P: 1.84
• LOG S: -3.48
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6