N-(1H-imidazol-2-ylmethyl)-N-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: 707803
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12c(N(Cc3ncc[nH]3)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H17N5O/c1-22(9-16-18-6-7-19-16)17-13-8-12-4-2-3-5-15(12)23-10-14(13)20-11-21-17/h2-7,11H,8-10H2,1H3,(H,18,19)
• InChIKey: MSVKSDYIUDKTET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.608431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.561439
• LogD (pH = 7.4): 2.173377
• Log P: 2.1982284
• 摩尔折射率: 88.5916 cm^3
• 极化性: 32.906845 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 1.36
• LOG S: -3.71
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 3