2-methyl-6-(piperidin-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-4-amine

• ChemBase编号: 687665
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: n12c(nnc1CCC2)CNc1nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Cc1nc(NCc2nnc3n2CCC3)cc(n1)C1CCNCC1
• InChI: InChI=1S/C16H23N7/c1-11-19-13(12-4-6-17-7-5-12)9-14(20-11)18-10-16-22-21-15-3-2-8-23(15)16/h9,12,17H,2-8,10H2,1H3,(H,18,19,20)
• InChIKey: IEKAUOVONLRHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-(piperidin-4-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-4-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.137606
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2244906
• LogD (pH = 7.4): -2.2644014
• Log P: 0.23392862
• 摩尔折射率: 92.2204 cm^3
• 极化性: 33.38376 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -1.79
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 4