2-(4-{[2-(benzylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-1-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one

• ChemBase编号: 638938
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: C(=O)(CC1N(Cc2cnc(nc2)NCc2ccccc2)CCOC1)N1CC=CC1
• Canonical SMILES: O=C(N1CC=CC1)CC1COCCN1Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C22H27N5O2/c28-21(26-8-4-5-9-26)12-20-17-29-11-10-27(20)16-19-14-24-22(25-15-19)23-13-18-6-2-1-3-7-18/h1-7,14-15,20H,8-13,16-17H2,(H,23,24,25)
• InChIKey: XPQIWFBPWNHXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(benzylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-1-(2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[2-(benzylamino)pyrimidin-5-yl]methyl}morpholin-3-yl)-1-(2,5-dihydropyrrol-1-yl)ethanone
• 别名: N-benzyl-5-({3-[2-(2,5-dihydro-1H-pyrrol-1-yl)-2-oxoethyl]-4-morpholinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.624545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6430782
• LogD (pH = 7.4): 1.3931028
• Log P: 1.4195324
• 摩尔折射率: 115.5113 cm^3
• 极化性: 43.09412 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.9
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7