6-methyl-N-{[1-(propan-2-yl)-1H-imidazol-2-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: 771261
• 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)NCc1n(ccn1)C(C)C
• Canonical SMILES: Cc1nc(NCc2nccn2C(C)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C20H23N5O/c1-13(2)25-9-8-21-19(25)11-22-20-16-10-15-6-4-5-7-18(15)26-12-17(16)23-14(3)24-20/h4-9,13H,10-12H2,1-3H3,(H,22,23,24)
• InChIKey: JLMZHPRNOYBFCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.961996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6554546
• LogD (pH = 7.4): 3.2504883
• Log P: 3.267684
• 摩尔折射率: 103.0453 cm^3
• 极化性: 38.271534 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 2.72
• LOG S: -5.18
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 4