5-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 696281
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1cnc(nc1C)N(C)C)C
• InChI: InChI=1S/C20H31N7O/c1-15-17(14-22-20(23-15)25(4)5)19(28)27-9-6-16(7-10-27)18-21-8-11-26(18)13-12-24(2)3/h8,11,14,16H,6-7,9-10,12-13H2,1-5H3
• InChIKey: NWNNNNUEEBYARD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidine-1-carbonyl)-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-[(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-N,N,4-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7145607
• LogD (pH = 7.4): -0.7486685
• Log P: 0.7825454
• 摩尔折射率: 112.6677 cm^3
• 极化性: 41.66912 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.51
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6