5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 684978
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H28N6O2/c1-14-16(12-21-19(22-14)23(2)3)18(26)25-8-5-6-15(13-25)17-20-7-9-24(17)10-11-27-4/h7,9,12,15H,5-6,8,10-11,13H2,1-4H3
• InChIKey: RYEYDUGKTVQHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-({3-[1-(2-methoxyethyl)-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): 0.21326043
• LogD (pH = 7.4): 0.84499985
• Log P: 0.87283283
• 摩尔折射率: 105.5381 cm^3
• 极化性: 39.015797 Å^3
• 极化表面积: 76.38 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: 0.49
• LOG S: -2.33
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6