6-({[5-(methoxymethyl)-1H-pyrazol-3-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: 438828
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H19N5O3/c1-25-9-13-7-12(22-23-13)8-19-18-20-15-10-26-16-5-3-2-4-11(16)6-14(15)17(24)21-18/h2-5,7H,6,8-10H2,1H3,(H,22,23)(H2,19,20,21,24)
• InChIKey: KYDYRQRDCLEMLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.008776
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8796821
• LogD (pH = 7.4): 0.8785755
• Log P: 0.88804513
• 摩尔折射率: 96.7633 cm^3
• 极化性: 36.073223 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.62
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 5