6-{[(4-hydroxy-1-methylpiperidin-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: 375627
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H24N4O3/c1-23-8-6-19(25,7-9-23)12-20-18-21-15-11-26-16-5-3-2-4-13(16)10-14(15)17(24)22-18/h2-5,25H,6-12H2,1H3,(H2,20,21,22,24)
• InChIKey: BZACIDAYMHGBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(4-hydroxy-1-methylpiperidin-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-{[(4-hydroxy-1-methylpiperidin-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-{[(4-hydroxy-1-methylpiperidin-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: 9.229225
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8730788
• LogD (pH = 7.4): -1.1834354
• Log P: -0.21290277
• 摩尔折射率: 99.1739 cm^3
• 极化性: 37.74689 Å^3
• 极化表面积: 86.19 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: 5
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.59
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 3