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

• ChemBase编号: 549939
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(=O)n(c(cc(n1)C)C)CCn1nnc(c1)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H18N6O2/c1-11-8-12(2)22(16(23)18-11)7-6-21-10-14(19-20-21)13-4-5-15(24-3)17-9-13/h4-5,8-10H,6-7H2,1-3H3
• InChIKey: HOCGSIRDEZGPFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1362183
• LogD (pH = 7.4): 1.1363108
• Log P: 1.136312
• 摩尔折射率: 101.0045 cm^3
• 极化性: 34.541824 Å^3
• 极化表面积: 85.5 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: 0.25
• LOG S: -3.1
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 5