3-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 473377
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-22-10-8-20-18(22)14-5-4-9-23(11-14)17(25)12-24-13-21-16-7-3-2-6-15(16)19(24)26/h2-3,6-8,10,13-14H,4-5,9,11-12H2,1H3
• InChIKey: LZEKPECUXOBJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}quinazolin-4-one
• 别名: 3-{2-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 16.2323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.037168007
• LogD (pH = 7.4): 0.689892
• Log P: 0.7206911
• 摩尔折射率: 99.4307 cm^3
• 极化性: 36.541584 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.21
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3