4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 838293
• 分子式: C27H28N4O
• 平均质量: 424.53742
• 单一同位素质量: 424.22631154
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1ccc(o1)C)c1ccncc1
• InChI: InChI=1S/C27H28N4O/c1-19-4-3-5-23(16-19)25-17-29-27(22-8-12-28-13-9-22)30-26(25)21-10-14-31(15-11-21)18-24-7-6-20(2)32-24/h3-9,12-13,16-17,21H,10-11,14-15,18H2,1-2H3
• InChIKey: LHXRDFUWTPQDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.766686
• LogD (pH = 7.4): 3.50058
• Log P: 4.8839316
• 摩尔折射率: 138.6249 cm^3
• 极化性: 50.69962 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.59
• LOG S: -6.07
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5