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

• ChemBase编号: 845945
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C22H25N5O2/c28-20(14-27-15-24-19-6-2-1-5-18(19)22(27)29)25-10-3-4-17(13-25)21-23-9-11-26(21)12-16-7-8-16/h1-2,5-6,9,11,15-17H,3-4,7-8,10,12-14H2
• InChIKey: HSFULISZVLQRPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.2323
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.83349
• LogD (pH = 7.4): 1.4724704
• Log P: 1.5012684
• 摩尔折射率: 111.3727 cm^3
• 极化性: 41.32996 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.27
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5