N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 678870
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1(C(=O)c2cnc(N(Cc3n(ccn3)CC)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1nccn1CC)C
• InChI: InChI=1S/C20H29N5O2/c1-4-24-11-9-21-19(24)14-23(2)18-8-7-17(12-22-18)20(26)25-10-5-6-16(13-25)15-27-3/h7-9,11-12,16H,4-6,10,13-15H2,1-3H3
• InChIKey: LUJKFHAQZRGIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86451024
• LogD (pH = 7.4): 1.4612478
• Log P: 1.4790643
• 摩尔折射率: 107.2494 cm^3
• 极化性: 39.958385 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -4.04
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5