1-(2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 422526
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(nccc1N1CC(O)CCC1)N(CCn1c(ncc1)C)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(CCn1ccnc1C)C
• InChI: InChI=1S/C16H24N6O/c1-13-17-7-9-21(13)11-10-20(2)16-18-6-5-15(19-16)22-8-3-4-14(23)12-22/h5-7,9,14,23H,3-4,8,10-12H2,1-2H3
• InChIKey: CKAMPRHKXULREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{methyl[2-(2-methylimidazol-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-(2-{methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8288606
• LogD (pH = 7.4): 0.9833977
• Log P: 1.3445209
• 摩尔折射率: 91.7237 cm^3
• 极化性: 33.54534 Å^3
• 极化表面积: 70.31 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: 1.31
• LOG S: -2.63
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5