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

• ChemBase编号: 602503
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O2/c1-22-7-6-20-17(22)12-23-8-10-24(11-9-23)18(26)13-25-14-21-16-5-3-2-4-15(16)19(25)27/h2-7,14H,8-13H2,1H3
• InChIKey: HPMWODSSWMUTHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.213985
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.79291826
• LogD (pH = 7.4): -0.20451687
• Log P: -0.18322413
• 摩尔折射率: 103.3375 cm^3
• 极化性: 38.070015 Å^3
• 极化表面积: 74.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.18
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 4