6-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 585112
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1cn(nc1)C
• Canonical SMILES: Cc1nc(NCc2cnn(c2)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C18H19N5O/c1-12-21-16-11-24-17-6-4-3-5-14(17)7-15(16)18(22-12)19-8-13-9-20-23(2)10-13/h3-6,9-10H,7-8,11H2,1-2H3,(H,19,21,22)
• InChIKey: KFJQMOSITOHEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: 6-methyl-N-[(1-methylpyrazol-4-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: 2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• LOG S: -4.34
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.97

JChem

• 摩尔折射率: 105.6028 cm^3
• 极化性: 34.583088 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 18.789162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.532535
• LogD (pH = 7.4): 2.6031072
• Log P: 2.604086