3-(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-4-oxobutyl)-3,4-dihydroquinazolin-4-one

• ChemBase编号: 726487
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCCn1c(=O)c2c(nc1)cccc2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O2/c1-13-10-24(11-17-22-21-14(2)25(13)17)18(26)8-5-9-23-12-20-16-7-4-3-6-15(16)19(23)27/h3-4,6-7,12-13H,5,8-11H2,1-2H3
• InChIKey: IAHKKCAZQJKARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-4-oxobutyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-4-oxobutyl)quinazolin-4-one
• 别名: 3-[4-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-oxobutyl]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): -0.099534504
• LogD (pH = 7.4): -0.0970385
• Log P: -0.09700661
• 摩尔折射率: 103.8485 cm^3
• 极化性: 37.52387 Å^3
• 极化表面积: 83.69 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: 0.07
• LOG S: -3.24
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4