N,6-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 857417
• 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(CCc1cn(nc1)C)C
• Canonical SMILES: Cc1nc(N(CCc2cnn(c2)C)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H23N5O/c1-14-22-18-13-26-19-7-5-4-6-16(19)10-17(18)20(23-14)24(2)9-8-15-11-21-25(3)12-15/h4-7,11-12H,8-10,13H2,1-3H3
• InChIKey: KBSRETYYJMQQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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,6-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-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,2-dimethyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 3.4600825
• LogD (pH = 7.4): 3.523308
• Log P: 3.524177
• 摩尔折射率: 114.5926 cm^3
• 极化性: 38.189537 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: 2.57
• LOG S: -5.05
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4