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

• ChemBase编号: 493949
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1ccnc1C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O2/c1-15-21-8-11-24(15)12-16-6-9-23(10-7-16)19(26)13-25-14-22-18-5-3-2-4-17(18)20(25)27/h2-5,8,11,14,16H,6-7,9-10,12-13H2,1H3
• InChIKey: QNVKMYBIDBLDGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.5655647
• 摩尔折射率: 104.1275 cm^3
• 极化性: 38.30358 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.239166
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.44823354
• LogD (pH = 7.4): 0.32125574

Provided by Chembridge

• Log P: 0.76
• LOG S: -2.51
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0