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

• ChemBase编号: 570987
• 分子式: C27H27N5O2S
• 平均质量: 485.60058
• 单一同位素质量: 485.18854613
• SMILES: c1(C(=O)N2CC(c3nc(ncc3C)SCc3ncccc3)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1c(C)onc1c1ccccc1)SCc1ccccn1
• InChI: InChI=1S/C27H27N5O2S/c1-18-15-29-27(35-17-22-12-6-7-13-28-22)30-24(18)21-11-8-14-32(16-21)26(33)23-19(2)34-31-25(23)20-9-4-3-5-10-20/h3-7,9-10,12-13,15,21H,8,11,14,16-17H2,1-2H3
• InChIKey: ZHYWVAXMJPHZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 5-methyl-4-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 5-methyl-4-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-3-piperidinyl}-2-[(2-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5754495
• LogD (pH = 7.4): 4.5989447
• Log P: 4.599253
• 摩尔折射率: 139.0109 cm^3
• 极化性: 53.52746 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 3.49
• LOG S: -7.53
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6