4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydroquinazolin-2-one

• ChemBase编号: 572738
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1nc(=O)[nH]c2c1cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H23N5O2/c27-20(18-16-3-1-2-4-17(16)23-21(28)24-18)25-10-7-15(8-11-25)19-22-9-12-26(19)13-14-5-6-14/h1-4,9,12,14-15H,5-8,10-11,13H2,(H,23,24,28)
• InChIKey: URBFEXOXAFQRFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydroquinazolin-2-one
• IUPAC传统名: 4-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-quinazolin-2-one
• 别名: 4-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)quinazolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.06597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2127036
• LogD (pH = 7.4): 1.8616598
• Log P: 1.8930669
• 摩尔折射率: 106.3985 cm^3
• 极化性: 39.696426 Å^3
• 极化表面积: 79.59 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: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.74
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4