3-methyl-7-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 832929
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)N1CCC(c3n(ccn3)C)CC1)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)ncn(c2=O)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21N5O2/c1-22-10-7-20-17(22)13-5-8-24(9-6-13)18(25)14-3-4-15-16(11-14)21-12-23(2)19(15)26/h3-4,7,10-13H,5-6,8-9H2,1-2H3
• InChIKey: MPEBZAIGLHTROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-methyl-7-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]quinazolin-4-one
• 别名: 3-methyl-7-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4(3H)-quinazolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04815113
• LogD (pH = 7.4): 0.71174544
• Log P: 0.7443832
• 摩尔折射率: 100.7563 cm^3
• 极化性: 36.32834 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.26
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 2