4-methoxy-6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 722706
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(n(c(nn1)C1CN(c2nc(nc(c2)OC)N)CCC1)C)Cn1nccc1
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H23N9O/c1-24-14(11-26-8-4-6-19-26)22-23-16(24)12-5-3-7-25(10-12)13-9-15(27-2)21-17(18)20-13/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H2,18,20,21)
• InChIKey: DKFOYFIEHYRAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methoxy-6-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.354692
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.362863
• LogD (pH = 7.4): 0.83836585
• Log P: 0.95781153
• 摩尔折射率: 115.8811 cm^3
• 极化性: 37.255276 Å^3
• 极化表面积: 112.8 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: 0.97
• LOG S: -2.72
• 极化表面积: 112.8 Å^2
• 可自由旋转的化学键: 5