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

• ChemBase编号: 683813
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: N1(C(=O)C2=CCCC2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1
• InChI: InChI=1S/C22H26N4OS/c1-16-12-24-22(28-15-17-6-4-10-23-13-17)25-20(16)19-9-5-11-26(14-19)21(27)18-7-2-3-8-18/h4,6-7,10,12-13,19H,2-3,5,8-9,11,14-15H2,1H3
• InChIKey: ODHSXBRNOOJSKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7153616
• LogD (pH = 7.4): 3.792204
• Log P: 3.7933018
• 摩尔折射率: 114.8854 cm^3
• 极化性: 43.679863 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -6.29
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5