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

• ChemBase编号: 708399
• 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)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H21N5O2/c1-22-11-8-20-18(22)14-6-9-23(10-7-14)17(25)12-24-13-21-16-5-3-2-4-15(16)19(24)26/h2-5,8,11,13-14H,6-7,9-10,12H2,1H3
• InChIKey: OQDIEHFXGSWZQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.238928
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13224564
• LogD (pH = 7.4): 0.5321358
• Log P: 0.56478363
• 摩尔折射率: 99.5847 cm^3
• 极化性: 36.54167 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: 0.48
• LOG S: -2.17
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 3