6-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 563952
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N(Cc1c(n(nc1)C)C)C
• Canonical SMILES: CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H21N5O2/c1-12-14(9-20-24(12)3)10-23(2)19-21-16-11-26-17-7-5-4-6-13(17)8-15(16)18(25)22-19/h4-7,9H,8,10-11H2,1-3H3,(H,21,22,25)
• InChIKey: KCNFQRWZBOHTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-{[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.975395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5690496
• LogD (pH = 7.4): 1.5855129
• Log P: 1.5960088
• 摩尔折射率: 111.5013 cm^3
• 极化性: 37.041965 Å^3
• 极化表面积: 71.75 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: 1.8
• LOG S: -3.3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 3