N-methyl-N-[2-(2-methyl-1H-imidazol-1-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: 844662
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(ncnc2COc2c(C1)cccc2)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)CCn1ccnc1C
• InChI: InChI=1S/C19H21N5O/c1-14-20-7-8-24(14)10-9-23(2)19-16-11-15-5-3-4-6-18(15)25-12-17(16)21-13-22-19/h3-8,13H,9-12H2,1-2H3
• InChIKey: REIBIJRKMXXYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-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-methyl-N-[2-(2-methylimidazol-1-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-methyl-N-[2-(2-methyl-1H-imidazol-1-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): 1.5307689
• LogD (pH = 7.4): 2.3076174
• Log P: 2.5490503
• 摩尔折射率: 98.0784 cm^3
• 极化性: 36.432293 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: 1.9
• LOG S: -4.38
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4