N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 500917
• 分子式: C20H32N8
• 平均质量: 384.52168
• 单一同位素质量: 384.27499306
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCc1n(cnn1)CC)C)N1CCCC1
• Canonical SMILES: CCn1cnnc1CCNC1CCN(CC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C20H32N8/c1-3-26-15-22-25-18(26)6-9-21-17-7-12-27(13-8-17)19-14-16(2)23-20(24-19)28-10-4-5-11-28/h14-15,17,21H,3-13H2,1-2H3
• InChIKey: CUKLYIJKYGEADO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.675063
• LogD (pH = 7.4): -1.4363
• Log P: 1.2562072
• 摩尔折射率: 115.5832 cm^3
• 极化性: 41.962105 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.85
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 7