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

• ChemBase编号: 412348
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CCn1c(=O)c3c(nc1)cccc3)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20N6O2/c1-12-9-23(10-16-21-20-13(2)24(12)16)17(25)7-8-22-11-19-15-6-4-3-5-14(15)18(22)26/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: PABSJPNOUUMLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-oxopropyl)-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-(3-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-3-oxopropyl)quinazolin-4-one
• 别名: 3-[3-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-3-oxopropyl]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): -0.38854158
• LogD (pH = 7.4): -0.38570407
• Log P: -0.3856678
• 摩尔折射率: 99.0935 cm^3
• 极化性: 35.690647 Å^3
• 极化表面积: 83.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.95
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3