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

• ChemBase编号: 566117
• 分子式: C28H30N4O2
• 平均质量: 454.5634
• 单一同位素质量: 454.23687622
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2oc(cc2)CC)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1ccc(o1)CC)c1ccncc1
• InChI: InChI=1S/C28H30N4O2/c1-3-23-7-8-25(34-23)19-32-15-11-20(12-16-32)27-26(22-5-4-6-24(17-22)33-2)18-30-28(31-27)21-9-13-29-14-10-21/h4-10,13-14,17-18,20H,3,11-12,15-16,19H2,1-2H3
• InChIKey: GXHCGPZFBBVNTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6126797
• LogD (pH = 7.4): 3.3622942
• Log P: 4.6812496
• 摩尔折射率: 144.5709 cm^3
• 极化性: 53.264454 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.62
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5