6-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]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: 681922
• 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)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)CCn1ccnc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-20-7-8-24(13)10-9-23(2)19-21-16-12-26-17-6-4-3-5-14(17)11-15(16)18(25)22-19/h3-8H,9-12H2,1-2H3,(H,21,22,25)
• InChIKey: XILPCSGQFCLVNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 99.2168 cm^3
• 极化性: 37.052933 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.991402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2259371
• LogD (pH = 7.4): 1.0222491
• Log P: 1.1579212

Provided by Chembridge

• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.1