6-(methoxymethyl)-1-methyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 755473
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: c12c(c(nc(n1)COC)NCc1n3c(nn1)CCCCC3)cnn2C
• Canonical SMILES: COCc1nc(NCc2nnc3n2CCCCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H22N8O/c1-23-16-11(8-18-23)15(19-12(20-16)10-25-2)17-9-14-22-21-13-6-4-3-5-7-24(13)14/h8H,3-7,9-10H2,1-2H3,(H,17,19,20)
• InChIKey: LXGPVBFZJVRROK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-1-methyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-1-methyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-1-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.487692
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.41841695
• LogD (pH = 7.4): 0.41978693
• Log P: 0.41980442
• 摩尔折射率: 108.0364 cm^3
• 极化性: 35.19188 Å^3
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.25
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 5