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

• ChemBase编号: 666833
• 分子式: C16H21N9
• 平均质量: 339.39824
• 单一同位素质量: 339.19199172
• SMILES: c1(n(c(nn1)C1CCN(c2nc(ccn2)N)CC1)C)Cn1nccc1
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C16H21N9/c1-23-14(11-25-8-2-6-19-25)21-22-15(23)12-4-9-24(10-5-12)16-18-7-3-13(17)20-16/h2-3,6-8,12H,4-5,9-11H2,1H3,(H2,17,18,20)
• InChIKey: UYPNKPGHHMYOQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[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-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-{4-[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): -0.9003463
• LogD (pH = 7.4): 0.17658228
• Log P: 0.36511782
• 摩尔折射率: 109.2584 cm^3
• 极化性: 34.710278 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: 1.16
• LOG S: -2.67
• 极化表面积: 103.57 Å^2
• 可自由旋转的化学键: 4