N,6-dimethyl-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: 346930
• 分子式: C18H25N9
• 平均质量: 367.4514
• 单一同位素质量: 367.22329185
• SMILES: c1(n(c(nn1)C1CCN(c2nc(cc(n2)C)NC)CC1)C)Cn1nccc1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H25N9/c1-13-11-15(19-2)22-18(21-13)26-9-5-14(6-10-26)17-24-23-16(25(17)3)12-27-8-4-7-20-27/h4,7-8,11,14H,5-6,9-10,12H2,1-3H3,(H,19,21,22)
• InChIKey: XJHCZIGAIXUZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-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: N,6-dimethyl-2-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,6-dimethyl-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): -0.985194
• LogD (pH = 7.4): 0.26805878
• Log P: 0.7981921
• 摩尔折射率: 119.3433 cm^3
• 极化性: 38.302845 Å^3
• 极化表面积: 89.58 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.94
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 5