5-phenyl-2-(pyridin-4-yl)-4-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidine

• ChemBase编号: 348815
• 分子式: C24H26N4S
• 平均质量: 402.55504
• 单一同位素质量: 402.18781785
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(C2CCSC2)CCC1
• Canonical SMILES: C1SCC(C1)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1
• InChI: InChI=1S/C24H26N4S/c1-2-5-18(6-3-1)22-15-26-24(19-8-11-25-12-9-19)27-23(22)20-7-4-13-28(16-20)21-10-14-29-17-21/h1-3,5-6,8-9,11-12,15,20-21H,4,7,10,13-14,16-17H2
• InChIKey: IMFWWHSWTULOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-2-(pyridin-4-yl)-4-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-phenyl-2-(pyridin-4-yl)-4-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidine
• 别名: 5-phenyl-2-(4-pyridinyl)-4-[1-(tetrahydro-3-thienyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76105994
• LogD (pH = 7.4): 2.2688413
• Log P: 4.183361
• 摩尔折射率: 131.0182 cm^3
• 极化性: 48.593037 Å^3

Provided by Chembridge

• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -5.1