6-{[(1-methyl-1H-pyrazol-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: 542740
• 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)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C17H17N5O2/c1-22-9-11(8-19-22)7-18-17-20-14-10-24-15-5-3-2-4-12(15)6-13(14)16(23)21-17/h2-5,8-9H,6-7,10H2,1H3,(H2,18,20,21,23)
• InChIKey: XIYAZNCFJALJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1-methyl-1H-pyrazol-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-{[(1-methylpyrazol-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-{[(1-methyl-1H-pyrazol-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: 9.0122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1167411
• LogD (pH = 7.4): 1.1249329
• Log P: 1.1344714
• 摩尔折射率: 101.0569 cm^3
• 极化性: 33.44534 Å^3
• 极化表面积: 80.54 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: 1.11
• LOG S: -2.51
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3