N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine

• ChemBase编号: 538552
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(cn(n1)CC)NC1CCN(c2cc(c3nc(ncc3)C)ccc2)CC1
• Canonical SMILES: CCn1nnc(c1)NC1CCN(CC1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C20H25N7/c1-3-27-14-20(24-25-27)23-17-8-11-26(12-9-17)18-6-4-5-16(13-18)19-7-10-21-15(2)22-19/h4-7,10,13-14,17,23H,3,8-9,11-12H2,1-2H3
• InChIKey: MSJVOBOQSXBNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-(1-ethyl-1,2,3-triazol-4-yl)-1-[3-(2-methylpyrimidin-4-yl)phenyl]piperidin-4-amine
• 别名: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-1-[3-(2-methyl-4-pyrimidinyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.39958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8430982
• LogD (pH = 7.4): 2.9989681
• Log P: 3.0013573
• 摩尔折射率: 120.5768 cm^3
• 极化性: 41.143642 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 2.44
• LOG S: -3.94
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5