6-{[(2-aminopyridin-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: 760610
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1c(nccc1)N
• Canonical SMILES: Nc1ncccc1CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H17N5O2/c19-16-12(5-3-7-20-16)9-21-18-22-14-10-25-15-6-2-1-4-11(15)8-13(14)17(24)23-18/h1-7H,8-10H2,(H2,19,20)(H2,21,22,23,24)
• InChIKey: QKJCRCGFRXFLGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-aminopyridin-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-{[(2-aminopyridin-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-{[(2-aminopyridin-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: 9.012352
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.91721773
• LogD (pH = 7.4): 1.2388419
• Log P: 1.2544705
• 摩尔折射率: 95.0105 cm^3
• 极化性: 35.108757 Å^3
• 极化表面积: 101.63 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: 1.56
• LOG S: -2.98
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 3