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

• ChemBase编号: 655137
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(nnn(c1)C1CCN(c2nc(c(cn2)C)N)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1ncc(c(n1)N)C)N1CCCC1
• InChI: InChI=1S/C17H24N8O/c1-12-10-19-17(20-15(12)18)24-8-4-13(5-9-24)25-11-14(21-22-25)16(26)23-6-2-3-7-23/h10-11,13H,2-9H2,1H3,(H2,18,19,20)
• InChIKey: GGPKNBZJDKVGMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1081482
• LogD (pH = 7.4): 0.9381427
• Log P: 1.0620252
• 摩尔折射率: 111.9742 cm^3
• 极化性: 36.051304 Å^3
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.24
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 3