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

• ChemBase编号: 658255
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1(c(nnc1C1CCN(c2nc(ccn2)N)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1nccc(n1)N)CN1CCCC1
• InChI: InChI=1S/C18H28N8/c1-2-26-16(13-24-9-3-4-10-24)22-23-17(26)14-6-11-25(12-7-14)18-20-8-5-15(19)21-18/h5,8,14H,2-4,6-7,9-13H2,1H3,(H2,19,20,21)
• InChIKey: SYLDKDXXNKTTBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-{4-[4-ethyl-5-(pyrrolidin-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): -1.9528518
• LogD (pH = 7.4): 0.5520148
• Log P: 0.91678685
• 摩尔折射率: 106.5747 cm^3
• 极化性: 38.360508 Å^3
• 极化表面积: 88.99 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: 2.28
• LOG S: -2.74
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5