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

• ChemBase编号: 787286
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(Cc1cn(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H23N5O/c1-4-25-12-15(10-21-25)11-24(3)20-17-9-16-7-5-6-8-19(16)26-13-18(17)22-14(2)23-20/h5-8,10,12H,4,9,11,13H2,1-3H3
• InChIKey: IMNVFXXIFAGQMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5404563
• LogD (pH = 7.4): 3.5988634
• Log P: 3.5996616
• 摩尔折射率: 114.5862 cm^3
• 极化性: 38.26386 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -5.33
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4