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

• ChemBase编号: 533781
• 分子式: C30H28N4O2
• 平均质量: 476.56892
• 单一同位素质量: 476.22122616
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)C1Cc2c(O1)cccc2)c1ccncc1
• InChI: InChI=1S/C30H28N4O2/c1-20-5-4-7-23(17-20)25-19-32-29(22-9-13-31-14-10-22)33-28(25)21-11-15-34(16-12-21)30(35)27-18-24-6-2-3-8-26(24)36-27/h2-10,13-14,17,19,21,27H,11-12,15-16,18H2,1H3
• InChIKey: FQSHLRPLPMHIOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]-5-(3-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-5-(3-methylphenyl)-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 15.694422
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.9511685
• LogD (pH = 7.4): 4.953752
• Log P: 4.953785
• 摩尔折射率: 149.7599 cm^3
• 极化性: 55.432617 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: 3.8
• LOG S: -6.3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 4