N-[(1,3-dimethyl-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: 482620
• 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(Cc1c(nn(c1)C)C)C
• Canonical SMILES: Cc1nc(N(Cc2cn(nc2C)C)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H23N5O/c1-13-16(11-25(4)23-13)10-24(3)20-17-9-15-7-5-6-8-19(15)26-12-18(17)21-14(2)22-20/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: HMWWKGKBIKBREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-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-[(1,3-dimethylpyrazol-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-[(1,3-dimethyl-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): 3.3907402
• LogD (pH = 7.4): 3.4497988
• Log P: 3.4506052
• 摩尔折射率: 114.4291 cm^3
• 极化性: 38.183918 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: 2.83
• LOG S: -5.28
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3