4-methoxy-6-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 845265
• 分子式: C18H26N8O2
• 平均质量: 386.45144
• 单一同位素质量: 386.21787211
• SMILES: c1(nnn(c1)C1CCN(c2nc(nc(c2)OC)N)CC1)C(=O)N1CCCCC1
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H26N8O2/c1-28-16-11-15(20-18(19)21-16)24-9-5-13(6-10-24)26-12-14(22-23-26)17(27)25-7-3-2-4-8-25/h11-13H,2-10H2,1H3,(H2,19,20,21)
• InChIKey: QSUKKIVLHZYRPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-{4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methoxy-6-{4-[4-(piperidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.35548
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.10600378
• LogD (pH = 7.4): 1.3092246
• Log P: 1.4299587
• 摩尔折射率: 118.3107 cm^3
• 极化性: 38.673676 Å^3
• 极化表面积: 115.29 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: 0.04
• LOG S: -3.36
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 4