6-[methyl(pyridin-3-ylmethyl)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: 501828
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(Cc1cnccc1)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-23(11-13-5-4-8-20-10-13)19-21-16-12-25-17-7-3-2-6-14(17)9-15(16)18(24)22-19/h2-8,10H,9,11-12H2,1H3,(H,21,22,24)
• InChIKey: YPTDFSRRWBDNQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(pyridin-3-ylmethyl)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(pyridin-3-ylmethyl)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(pyridin-3-ylmethyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.975491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7161318
• LogD (pH = 7.4): 1.7403213
• Log P: 1.750915
• 摩尔折射率: 95.2913 cm^3
• 极化性: 35.800686 Å^3
• 极化表面积: 66.82 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: 1
• Log P: 1.9
• LOG S: -1.96
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3