6-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]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: 592129
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C21H25N5O/c1-14(2)11-26-13-22-9-17(26)10-23-21-18-8-16-6-4-5-7-20(16)27-12-19(18)24-15(3)25-21/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,23,24,25)
• InChIKey: PVIMJYIGRPXDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]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: 6-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]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-isobutyl-1H-imidazol-5-yl)methyl]-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.97668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7709594
• LogD (pH = 7.4): 3.3738232
• Log P: 3.4106777
• 摩尔折射率: 108.1726 cm^3
• 极化性: 40.112396 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.53
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5