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

• ChemBase编号: 476470
• 分子式: C26H26N4S
• 平均质量: 426.57644
• 单一同位素质量: 426.18781785
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2cscc2)CCC1
• Canonical SMILES: Cc1ccccc1c1cnc(nc1C1CCCN(C1)Cc1ccsc1)c1ccncc1
• InChI: InChI=1S/C26H26N4S/c1-19-5-2-3-7-23(19)24-15-28-26(21-8-11-27-12-9-21)29-25(24)22-6-4-13-30(17-22)16-20-10-14-31-18-20/h2-3,5,7-12,14-15,18,22H,4,6,13,16-17H2,1H3
• InChIKey: RSGMCRHSCRLRKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1751173
• LogD (pH = 7.4): 3.7363954
• Log P: 5.555251
• 摩尔折射率: 138.0361 cm^3
• 极化性: 50.719326 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: 4.41
• LOG S: -5.53
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 5