3-[2-oxo-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 852005
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c1(n2c(nn1)cccc2)C1CN(C(=O)Cn2c(=O)c3c(nc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc2n1cccc2)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N6O2/c28-19(13-26-14-22-17-8-2-1-7-16(17)21(26)29)25-10-5-6-15(12-25)20-24-23-18-9-3-4-11-27(18)20/h1-4,7-9,11,14-15H,5-6,10,12-13H2
• InChIKey: QWRCIKSEVRQRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[2-oxo-2-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]quinazolin-4-one
• 别名: 3-[2-oxo-2-(3-[1,2,4]triazolo[4,3-a]pyridin-3-yl-1-piperidinyl)ethyl]-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.232286
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.44001657
• LogD (pH = 7.4): 0.44132036
• Log P: 0.441337
• 摩尔折射率: 111.6738 cm^3
• 极化性: 40.04784 Å^3
• 极化表面积: 83.17 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: 1.6
• LOG S: -3.4
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 3