4-{1-[4-(furan-2-yl)benzoyl]piperidin-3-yl}-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 525274
• 分子式: C27H26N4O2S
• 平均质量: 470.58594
• 单一同位素质量: 470.17764709
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccc(cc1)c1ccco1)SCc1ccccn1
• InChI: InChI=1S/C27H26N4O2S/c1-19-16-29-27(34-18-23-7-2-3-13-28-23)30-25(19)22-6-4-14-31(17-22)26(32)21-11-9-20(10-12-21)24-8-5-15-33-24/h2-3,5,7-13,15-16,22H,4,6,14,17-18H2,1H3
• InChIKey: WXDBBZSSTAXSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(furan-2-yl)benzoyl]piperidin-3-yl}-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-{1-[4-(furan-2-yl)benzoyl]piperidin-3-yl}-5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-{1-[4-(2-furyl)benzoyl]-3-piperidinyl}-5-methyl-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): 4.68574
• LogD (pH = 7.4): 4.709234
• Log P: 4.7095428
• 摩尔折射率: 135.1821 cm^3
• 极化性: 52.643425 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -8.09
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6