N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-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: 828678
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(c(n(nc1)C)C)CN(c1c2Cc3c(OCc2ncn1)cccc3)C
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C19H21N5O/c1-13-15(9-22-24(13)3)10-23(2)19-16-8-14-6-4-5-7-18(14)25-11-17(16)20-12-21-19/h4-7,9,12H,8,10-11H2,1-3H3
• InChIKey: DXBDRXXXKILEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-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: N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-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: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-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): 2.864499
• LogD (pH = 7.4): 2.8708715
• Log P: 2.8709533
• 摩尔折射率: 110.3629 cm^3
• 极化性: 36.4211 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.55
• LOG S: -3.82
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3