3-[2-({1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 684437
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCc1[nH]c(=O)[nH]n1)C)N1CCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCC1)N1CCC(CC1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H28N8O/c1-13-12-16(22-17(20-13)26-8-2-3-9-26)25-10-5-14(6-11-25)19-7-4-15-21-18(27)24-23-15/h12,14,19H,2-11H2,1H3,(H2,21,23,24,27)
• InChIKey: ACTMXQJGCXKSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-({1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-(2-{[1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-yl]amino}ethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.483781
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.7566023
• LogD (pH = 7.4): -1.1922481
• Log P: 0.13369139
• 摩尔折射率: 105.4338 cm^3
• 极化性: 38.963642 Å^3
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.52
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6