6-[(1H-imidazol-2-ylmethyl)(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: 333891
• 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)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)Cc1ncc[nH]1
• InChI: InChI=1S/C17H17N5O2/c1-22(9-15-18-6-7-19-15)17-20-13-10-24-14-5-3-2-4-11(14)8-12(13)16(23)21-17/h2-7H,8-10H2,1H3,(H,18,19)(H,20,21,23)
• InChIKey: KDCSANCVQPKCMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1H-imidazol-2-ylmethyl)(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-[(1H-imidazol-2-ylmethyl)(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-[(1H-imidazol-2-ylmethyl)(methyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.971343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2803524
• LogD (pH = 7.4): 0.8881615
• Log P: 0.9232839
• 摩尔折射率: 89.73 cm^3
• 极化性: 33.53194 Å^3
• 极化表面积: 82.61 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: 2
• Log P: 1.16
• LOG S: -2.55
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 3