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

• ChemBase编号: 332937
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c1)c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)c1nnn(c1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H21N7O/c1-14-5-4-6-17(9-14)20-22-11-18(12-23-20)19-13-27(26-25-19)7-8-28-16(3)10-15(2)24-21(28)29/h4-6,9-13H,7-8H2,1-3H3
• InChIKey: YBOFSHOAWXEAOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9610474
• LogD (pH = 7.4): 2.9610562
• Log P: 2.9610562
• 摩尔折射率: 133.5013 cm^3
• 极化性: 43.174534 Å^3
• 极化表面积: 89.16 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: 0
• Log P: 1.6
• LOG S: -3.39
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 5