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

• ChemBase编号: 532346
• 分子式: C16H21N9
• 平均质量: 339.39824
• 单一同位素质量: 339.19199172
• SMILES: c1(n(c(nn1)C1CN(c2nc(ccn2)N)CCC1)C)Cn1nccc1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C16H21N9/c1-23-14(11-25-9-3-6-19-25)21-22-15(23)12-4-2-8-24(10-12)16-18-7-5-13(17)20-16/h3,5-7,9,12H,2,4,8,10-11H2,1H3,(H2,17,18,20)
• InChIKey: ONUYGVMSMJNFAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7417334
• LogD (pH = 7.4): 0.3348506
• Log P: 0.5210253
• 摩尔折射率: 109.1044 cm^3
• 极化性: 34.709972 Å^3
• 极化表面积: 103.57 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: 1.21
• LOG S: -2.71
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 4