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

• ChemBase编号: 725191
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(c(=O)c2c(nc1)cccc2)Cc1nc(nn1CC)CC1CCN(CC1)C
• Canonical SMILES: CCn1nc(nc1Cn1cnc2c(c1=O)cccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C20H26N6O/c1-3-26-19(22-18(23-26)12-15-8-10-24(2)11-9-15)13-25-14-21-17-7-5-4-6-16(17)20(25)27/h4-7,14-15H,3,8-13H2,1-2H3
• InChIKey: QHMHSMVKQCUIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-({2-ethyl-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl}methyl)quinazolin-4-one
• 别名: 3-({1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-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): -1.3427668
• LogD (pH = 7.4): 0.3456482
• Log P: 1.8718374
• 摩尔折射率: 119.4876 cm^3
• 极化性: 39.55588 Å^3
• 极化表面积: 66.62 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: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.29
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5