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

• ChemBase编号: 540659
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nc(n1)C)CCn1c(=O)c2c(nc1)cccc2)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H24N6O/c1-14-21-18(25(22-14)15-7-10-23(2)11-8-15)9-12-24-13-20-17-6-4-3-5-16(17)19(24)26/h3-6,13,15H,7-12H2,1-2H3
• InChIKey: VBMZRNZEMUAYOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]ethyl}quinazolin-4-one
• 别名: 3-{2-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}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): -1.8816663
• LogD (pH = 7.4): -0.11857132
• Log P: 1.1313031
• 摩尔折射率: 114.5881 cm^3
• 极化性: 37.718212 Å^3
• 极化表面积: 66.62 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: 1.02
• LOG S: -2.64
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4