6-methyl-2-(2-{4-[2-(3-methylphenyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 843546
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(nnn(c1)CCc1[nH]c(=O)cc(n1)C)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)c1nnn(c1)CCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C20H19N7O/c1-13-4-3-5-15(8-13)20-21-10-16(11-22-20)17-12-27(26-25-17)7-6-18-23-14(2)9-19(28)24-18/h3-5,8-12H,6-7H2,1-2H3,(H,23,24,28)
• InChIKey: IKJYETNYBBMKMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.243701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6295633
• LogD (pH = 7.4): 2.6240134
• Log P: 2.629658
• 摩尔折射率: 128.5083 cm^3
• 极化性: 41.25023 Å^3
• 极化表面积: 97.95 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5