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

• ChemBase编号: 819715
• 分子式: C21H22N4OS2
• 平均质量: 410.55558
• 单一同位素质量: 410.12350334
• SMILES: N1(C(=O)c2cscc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1cscc1)SCc1cccnc1
• InChI: InChI=1S/C21H22N4OS2/c1-15-10-23-21(28-13-16-4-2-7-22-11-16)24-19(15)17-5-3-8-25(12-17)20(26)18-6-9-27-14-18/h2,4,6-7,9-11,14,17H,3,5,8,12-13H2,1H3
• InChIKey: XIJQUCQJYQYEDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8306582
• LogD (pH = 7.4): 3.907499
• Log P: 3.908597
• 摩尔折射率: 115.1846 cm^3
• 极化性: 43.487167 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: 2.4
• LOG S: -6.27
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5