4-[1-(furan-2-ylmethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 565676
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1ccco1)c1ccncc1
• InChI: InChI=1S/C26H26N4O2/c1-31-22-5-2-4-21(16-22)24-17-28-26(20-7-11-27-12-8-20)29-25(24)19-9-13-30(14-10-19)18-23-6-3-15-32-23/h2-8,11-12,15-17,19H,9-10,13-14,18H2,1H3
• InChIKey: UQDQMNVXRABRSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(furan-2-ylmethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(furan-2-ylmethyl)piperidin-4-yl]-5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2-furylmethyl)-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): 1.0032961
• LogD (pH = 7.4): 2.7636952
• Log P: 4.0315156
• 摩尔折射率: 134.8972 cm^3
• 极化性: 49.65168 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.4
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5