5-(3-methylphenyl)-2-(pyridin-4-yl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine

• ChemBase编号: 618452
• 分子式: C26H26N4S
• 平均质量: 426.57644
• 单一同位素质量: 426.18781785
• SMILES: n1c(c(c2cc(ccc2)C)cnc1c1ccncc1)C1CCN(Cc2sccc2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1cccs1)c1ccncc1
• InChI: InChI=1S/C26H26N4S/c1-19-4-2-5-22(16-19)24-17-28-26(21-7-11-27-12-8-21)29-25(24)20-9-13-30(14-10-20)18-23-6-3-15-31-23/h2-8,11-12,15-17,20H,9-10,13-14,18H2,1H3
• InChIKey: RUESVDMGXMXXQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylphenyl)-2-(pyridin-4-yl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine
• IUPAC传统名: 5-(3-methylphenyl)-2-(pyridin-4-yl)-4-[1-(thiophen-2-ylmethyl)piperidin-4-yl]pyrimidine
• 别名: 5-(3-methylphenyl)-2-(4-pyridinyl)-4-[1-(2-thienylmethyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.230877
• LogD (pH = 7.4): 3.8218186
• Log P: 5.582908
• 摩尔折射率: 137.9742 cm^3
• 极化性: 50.722458 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.88
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5