4-(4-{4-[(2,2-dimethylmorpholin-4-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 528605
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1n(cc(n1)CN1CC(OCC1)(C)C)C1CCN(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)n1nnc(c1)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C18H28N8O/c1-18(2)13-24(9-10-27-18)11-14-12-26(23-22-14)15-4-7-25(8-5-15)16-3-6-20-17(19)21-16/h3,6,12,15H,4-5,7-11,13H2,1-2H3,(H2,19,20,21)
• InChIKey: ZWCJRJWYOKCYKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.831198
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.70422393
• LogD (pH = 7.4): 0.70530045
• Log P: 0.9604835
• 摩尔折射率: 117.0442 cm^3
• 极化性: 39.145073 Å^3
• 极化表面积: 98.22 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: 1
• Log P: 0.71
• LOG S: -1.51
• 极化表面积: 98.22 Å^2
• 可自由旋转的化学键: 4