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

• ChemBase编号: 691793
• 分子式: C19H28N10
• 平均质量: 396.49262
• 单一同位素质量: 396.24984095
• SMILES: c1(n(c(nn1)C1CCN(Cc2cnc(nc2)NCC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C19H28N10/c1-3-21-19-22-9-15(10-23-19)11-27-7-5-16(6-8-27)18-26-25-17(29(18)4-2)12-28-14-20-13-24-28/h9-10,13-14,16H,3-8,11-12H2,1-2H3,(H,21,22,23)
• InChIKey: ROCNTKVHJNCCKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.2705076
• LogD (pH = 7.4): -0.5583845
• Log P: -0.067186445
• 摩尔折射率: 127.2237 cm^3
• 极化性: 41.568615 Å^3
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.21
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 8