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

• ChemBase编号: 742465
• 分子式: C16H22N10
• 平均质量: 354.41288
• 单一同位素质量: 354.20289075
• SMILES: c1(n(c(nn1)C1CCN(c2nc(nc(c2)N)N)CC1)C)Cn1nccc1
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C16H22N10/c1-24-14(10-26-6-2-5-19-26)22-23-15(24)11-3-7-25(8-4-11)13-9-12(17)20-16(18)21-13/h2,5-6,9,11H,3-4,7-8,10H2,1H3,(H4,17,18,20,21)
• InChIKey: RLADKJSOSNMVFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.082485
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3435833
• LogD (pH = 7.4): -0.050742872
• Log P: 0.1306494
• 摩尔折射率: 114.2723 cm^3
• 极化性: 35.86275 Å^3
• 极化表面积: 129.59 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: 2
• Log P: -0.28
• LOG S: -2.85
• 极化表面积: 129.59 Å^2
• 可自由旋转的化学键: 4