N,6-dimethyl-2-(piperidin-1-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 348423
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: n1c(nc(cc1N(Cc1n(cnn1)C(C)C)C)C)N1CCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCCCC1)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C17H27N7/c1-13(2)24-12-18-21-16(24)11-22(4)15-10-14(3)19-17(20-15)23-8-6-5-7-9-23/h10,12-13H,5-9,11H2,1-4H3
• InChIKey: WNAPLDDVBNNIPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-(piperidin-1-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,6-dimethyl-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,6-dimethyl-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5170761
• LogD (pH = 7.4): 1.824098
• Log P: 2.23658
• 摩尔折射率: 99.7472 cm^3
• 极化性: 35.71639 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.67
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5