dimethyl({[4-methyl-5-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 734058
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1(c(nnc1C1CCN(c2c3c(onc3C)ncn2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)c1ncnc2c1c(C)no2)C
• InChI: InChI=1S/C17H24N8O/c1-11-14-16(18-10-19-17(14)26-22-11)25-7-5-12(6-8-25)15-21-20-13(24(15)4)9-23(2)3/h10,12H,5-9H2,1-4H3
• InChIKey: BDWJYBPFXBGDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-methyl-5-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-methyl-5-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.9183216
• LogD (pH = 7.4): 0.12702563
• Log P: 0.18657686
• 摩尔折射率: 101.9525 cm^3
• 极化性: 37.058933 Å^3
• 极化表面积: 89.0 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: 7
• 质子供体: 0
• Log P: -0.23
• LOG S: -1.9
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 4