N-methyl-5-[1-(1-methylpiperidin-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 495418
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(n(nc1C1COCC1)C1CCN(CC1)C)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)c1nc(nn1C1CCN(CC1)C)C1COCC1
• InChI: InChI=1S/C17H25N7O/c1-18-17-19-9-13(10-20-17)16-21-15(12-5-8-25-11-12)22-24(16)14-3-6-23(2)7-4-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,18,19,20)
• InChIKey: QAYLJWYTZSEPRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.095226
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.7179656
• LogD (pH = 7.4): -1.0384315
• Log P: 0.5106585
• 摩尔折射率: 120.1124 cm^3
• 极化性: 36.745316 Å^3
• 极化表面积: 80.99 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: 0.2
• LOG S: -2.18
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 4