5-(3-methylphenyl)-4-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 820785
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)C1CCCO1)c1ccncc1
• InChI: InChI=1S/C26H28N4O2/c1-18-4-2-5-21(16-18)22-17-28-25(20-7-11-27-12-8-20)29-24(22)19-9-13-30(14-10-19)26(31)23-6-3-15-32-23/h2,4-5,7-8,11-12,16-17,19,23H,3,6,9-10,13-15H2,1H3
• InChIKey: XHLMDNMCHHUEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylphenyl)-4-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 5-(3-methylphenyl)-4-[1-(oxolane-2-carbonyl)piperidin-4-yl]-2-(pyridin-4-yl)pyrimidine
• 别名: 5-(3-methylphenyl)-2-(4-pyridinyl)-4-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.953112
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5766456
• LogD (pH = 7.4): 3.5792289
• Log P: 3.579262
• 摩尔折射率: 134.4826 cm^3
• 极化性: 49.516758 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.5
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4