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

• ChemBase编号: 403461
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2oc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C28H30N4O/c1-3-23-10-11-24(33-23)19-32-16-6-8-22(18-32)27-26(25-9-5-4-7-20(25)2)17-30-28(31-27)21-12-14-29-15-13-21/h4-5,7,9-15,17,22H,3,6,8,16,18-19H2,1-2H3
• InChIKey: RGONRIVQJILZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-{1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl}-5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidine
• 别名: 4-{1-[(5-ethyl-2-furyl)methyl]-3-piperidinyl}-5-(2-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): 2.2347484
• LogD (pH = 7.4): 3.879638
• Log P: 5.5230803
• 摩尔折射率: 142.9949 cm^3
• 极化性: 52.545277 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -6.08
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5