6-{methyl[(5-methyl-1H-pyrazol-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: 851232
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: Cc1[nH]nc(c1)CN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C18H19N5O2/c1-11-7-13(22-21-11)9-23(2)18-19-15-10-25-16-6-4-3-5-12(16)8-14(15)17(24)20-18/h3-7H,8-10H2,1-2H3,(H,21,22)(H,19,20,24)
• InChIKey: CNBLVVNTTOJITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{methyl[(5-methyl-1H-pyrazol-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-{methyl[(5-methyl-1H-pyrazol-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-{methyl[(5-methyl-1H-pyrazol-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: 8.972825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5380887
• LogD (pH = 7.4): 1.5434272
• Log P: 1.5538046
• 摩尔折射率: 95.7631 cm^3
• 极化性: 35.28458 Å^3
• 极化表面积: 82.61 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: 1.95
• LOG S: -3.33
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 3