N-[(5-methyl-1H-imidazol-4-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: 569245
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCc1nc[nH]c1C
• Canonical SMILES: Cc1[nH]cnc1CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H17N5O/c1-11-14(20-9-19-11)7-18-17-13-6-12-4-2-3-5-16(12)23-8-15(13)21-10-22-17/h2-5,9-10H,6-8H2,1H3,(H,19,20)(H,18,21,22)
• InChIKey: RJMIRISCQKACPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.319789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8771366
• LogD (pH = 7.4): 1.6800106
• Log P: 1.7708293
• 摩尔折射率: 89.6573 cm^3
• 极化性: 32.829586 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: 1.82
• LOG S: -4.11
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 3