N-(1H-imidazol-2-ylmethyl)-6-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: 749170
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1ncc[nH]1
• Canonical SMILES: Cc1nc(NCc2ncc[nH]2)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C17H17N5O/c1-11-21-14-10-23-15-5-3-2-4-12(15)8-13(14)17(22-11)20-9-16-18-6-7-19-16/h2-7H,8-10H2,1H3,(H,18,19)(H,20,21,22)
• InChIKey: GAHQTXXXJUHXNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5404152
• LogD (pH = 7.4): 2.2452865
• Log P: 2.2718186
• 摩尔折射率: 88.9812 cm^3
• 极化性: 32.831074 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 1.6
• LOG S: -3.92
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 3