5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 463916
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2cnc(nc2)c2ncccc2)CC1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccn1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H20N6O/c1-24-11-8-21-18(24)14-5-9-25(10-6-14)19(26)15-12-22-17(23-13-15)16-4-2-3-7-20-16/h2-4,7-8,11-14H,5-6,9-10H2,1H3
• InChIKey: CCEJDXFFELEYAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-(2-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5742728
• LogD (pH = 7.4): 1.2726537
• Log P: 1.3059639
• 摩尔折射率: 108.5647 cm^3
• 极化性: 37.413464 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.71
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3