[(1-{[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase编号: 428084
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1nc(cn1CC1CCN(c2cc(ncn2)OC)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)c1ncnc(c1)OC
• InChI: InChI=1S/C15H23N7O/c1-16-8-13-10-22(20-19-13)9-12-3-5-21(6-4-12)14-7-15(23-2)18-11-17-14/h7,10-12,16H,3-6,8-9H2,1-2H3
• InChIKey: WWZAQNNRZVLVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: 1-(1-{[1-(6-methoxy-4-pyrimidinyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3943117
• LogD (pH = 7.4): 0.40940446
• Log P: 1.1463113
• 摩尔折射率: 100.5663 cm^3
• 极化性: 33.192947 Å^3
• 极化表面积: 80.99 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: 1
• Log P: 0.87
• LOG S: -1.25
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 6