1-({5-[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

• ChemBase编号: 497150
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1(c(nnc1CN1CCC(CC1)O)C1CN(c2nc(ncc2)N)CCC1)C
• Canonical SMILES: OC1CCN(CC1)Cc1nnc(n1C)C1CCCN(C1)c1ccnc(n1)N
• InChI: InChI=1S/C18H28N8O/c1-24-16(12-25-9-5-14(27)6-10-25)22-23-17(24)13-3-2-8-26(11-13)15-4-7-20-18(19)21-15/h4,7,13-14,27H,2-3,5-6,8-12H2,1H3,(H2,19,20,21)
• InChIKey: IZXJRNLCTLVXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• IUPAC传统名: 1-({5-[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)piperidin-4-ol
• 别名: 1-({5-[1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.169658
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.6778681
• LogD (pH = 7.4): -0.66386455
• Log P: -0.37185153
• 摩尔折射率: 107.8554 cm^3
• 极化性: 39.002552 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.52
• LOG S: -1.77
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4