5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 473859
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1C)c1cccnc1)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H20N6O/c1-13-16(12-23-18(24-13)15-3-2-6-20-11-15)19(26)25-9-4-14(5-10-25)17-21-7-8-22-17/h2-3,6-8,11-12,14H,4-5,9-10H2,1H3,(H,21,22)
• InChIKey: OOYOTOFIQDACCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-methyl-2-(3-pyridinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06311486
• LogD (pH = 7.4): 0.83768725
• Log P: 0.8839917
• 摩尔折射率: 108.6315 cm^3
• 极化性: 37.409885 Å^3
• 极化表面积: 87.66 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: 1
• Log P: -0.18
• LOG S: -2.9
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3