6-({[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 468540
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1n(ccn1)C(C)C
• Canonical SMILES: O=c1[nH]c(NCc2nccn2C(C)C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H21N5O2/c1-12(2)24-8-7-20-17(24)10-21-19-22-15-11-26-16-6-4-3-5-13(16)9-14(15)18(25)23-19/h3-8,12H,9-11H2,1-2H3,(H2,21,22,23,25)
• InChIKey: TYQQOMGWPVMCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}amino)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{[(1-isopropylimidazol-2-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-{[(1-isopropyl-1H-imidazol-2-yl)methyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.007726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1259335
• LogD (pH = 7.4): 1.6329274
• Log P: 1.6583668
• 摩尔折射率: 98.4994 cm^3
• 极化性: 37.126472 Å^3
• 极化表面积: 80.54 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: 2
• Log P: 2.05
• LOG S: -3.51
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4