5-methyl-4-[1-(3-phenylpropyl)piperidin-3-yl]-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 657520
• 分子式: C25H30N4S
• 平均质量: 418.5975
• 单一同位素质量: 418.21911798
• SMILES: c1(nc(ncc1C)SCc1ncccc1)C1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)CCCc1ccccc1)SCc1ccccn1
• InChI: InChI=1S/C25H30N4S/c1-20-17-27-25(30-19-23-13-5-6-14-26-23)28-24(20)22-12-8-16-29(18-22)15-7-11-21-9-3-2-4-10-21/h2-6,9-10,13-14,17,22H,7-8,11-12,15-16,18-19H2,1H3
• InChIKey: BWUKTQPOXWAMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[1-(3-phenylpropyl)piperidin-3-yl]-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 5-methyl-4-[1-(3-phenylpropyl)piperidin-3-yl]-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 5-methyl-4-[1-(3-phenylpropyl)-3-piperidinyl]-2-[(2-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2428176
• LogD (pH = 7.4): 3.9269917
• Log P: 5.378705
• 摩尔折射率: 126.6819 cm^3
• 极化性: 48.921143 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -6.82
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 8