3-methyl-7-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 710906
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(C(=O)N2CCCC2)CNCC1)C(=O)c1cc2c(c(=O)n(cn2)C)cc1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc2c(c1)ncn(c2=O)C)N1CCCC1
• InChI: InChI=1S/C19H23N5O3/c1-22-12-21-15-10-13(4-5-14(15)18(22)26)17(25)24-9-6-20-11-16(24)19(27)23-7-2-3-8-23/h4-5,10,12,16,20H,2-3,6-9,11H2,1H3
• InChIKey: GULULORUUCTIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-[2-(pyrrolidine-1-carbonyl)piperazine-1-carbonyl]quinazolin-4-one
• 别名: 3-methyl-7-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.839092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1252296
• LogD (pH = 7.4): -0.7196165
• Log P: -0.5533715
• 摩尔折射率: 102.4098 cm^3
• 极化性: 37.558857 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.91
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2