6-{[(5-methyl-1H-imidazol-4-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: 710541
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1nc[nH]c1C
• Canonical SMILES: O=c1[nH]c(NCc2nc[nH]c2C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H17N5O2/c1-10-13(20-9-19-10)7-18-17-21-14-8-24-15-5-3-2-4-11(15)6-12(14)16(23)22-17/h2-5,9H,6-8H2,1H3,(H,19,20)(H2,18,21,22,23)
• InChIKey: VUASCXZHTQOQKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(5-methyl-1H-imidazol-4-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-{[(5-methyl-1H-imidazol-4-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-{[(5-methyl-1H-imidazol-4-yl)methyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.012335
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.030177275
• LogD (pH = 7.4): 0.76901567
• Log P: 0.86917454
• 摩尔折射率: 89.7358 cm^3
• 极化性: 33.45536 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.24
• LOG S: -2.62
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 3