2-ethyl-5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 751210
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)CC)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C18H25N5O2/c1-3-16-20-11-15(12-21-16)18(24)23-7-4-5-14(13-23)17-19-6-8-22(17)9-10-25-2/h6,8,11-12,14H,3-5,7,9-10,13H2,1-2H3
• InChIKey: WKDMUZHMITWXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2945678
• LogD (pH = 7.4): 0.95672786
• Log P: 0.98512197
• 摩尔折射率: 95.8233 cm^3
• 极化性: 36.029373 Å^3
• 极化表面积: 73.14 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: -0.56
• LOG S: -2.54
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6