dimethyl(2-{2-[1-(2-methylpyrimidine-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase编号: 826932
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C18H26N6O/c1-14-20-11-16(12-21-14)18(25)24-7-4-5-15(13-24)17-19-6-8-23(17)10-9-22(2)3/h6,8,11-12,15H,4-5,7,9-10,13H2,1-3H3
• InChIKey: QTVKPPIQZGKRGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{2-[1-(2-methylpyrimidine-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{2-[1-(2-methylpyrimidine-5-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(2-{1-[(2-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1039019
• LogD (pH = 7.4): -1.0750169
• Log P: 0.45608538
• 摩尔折射率: 98.172 cm^3
• 极化性: 36.846863 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.95
• LOG S: -2.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5