6-methyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 543991
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(ncnn1C)C(Nc1c2c(nc(n1)C)COc1c(C2)cccc1)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)Nc1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H24N6O/c1-12(2)18(20-21-11-22-26(20)4)25-19-15-9-14-7-5-6-8-17(14)27-10-16(15)23-13(3)24-19/h5-8,11-12,18H,9-10H2,1-4H3,(H,23,24,25)
• InChIKey: KSIAFRRSYUGQDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-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-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: 2-methyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.05806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3791175
• LogD (pH = 7.4): 3.4421897
• Log P: 3.4430566
• 摩尔折射率: 117.5934 cm^3
• 极化性: 39.22996 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.18
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 4