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

• ChemBase编号: 754586
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c([nH]nc1C)C1CCN(Cc2cnc(nc2)NCC2OCCC2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C18H27N7O/c1-13-22-17(24-23-13)15-4-6-25(7-5-15)12-14-9-19-18(20-10-14)21-11-16-3-2-8-26-16/h9-10,15-16H,2-8,11-12H2,1H3,(H,19,20,21)(H,22,23,24)
• InChIKey: NTRACZPOKHBQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 10.644371
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.167134
• LogD (pH = 7.4): 0.5481764
• Log P: 1.0343608
• 摩尔折射率: 103.3823 cm^3
• 极化性: 37.91556 Å^3
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.45
• LOG S: -1.72
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6