3-{[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 861925
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(n(nc(n1)C(C)C)c1cc(ncc1)C)Cn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1Cn1cnc2c(c1=O)cccc2)C(C)C
• InChI: InChI=1S/C20H20N6O/c1-13(2)19-23-18(26(24-19)15-8-9-21-14(3)10-15)11-25-12-22-17-7-5-4-6-16(17)20(25)27/h4-10,12-13H,11H2,1-3H3
• InChIKey: CKVSYHRCFDILND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{[5-isopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}quinazolin-4-one
• 别名: 3-{[3-isopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2241939
• LogD (pH = 7.4): 2.0369117
• Log P: 2.7105277
• 摩尔折射率: 105.5319 cm^3
• 极化性: 38.916492 Å^3
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.78
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 4