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

• ChemBase编号: 792465
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: c1(C(=O)N2CC(c3nc(ncc3C)SCC3OCCC3)CCC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccc(o1)Oc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H29N3O4S/c1-18-15-27-26(34-17-21-10-6-14-31-21)28-24(18)19-7-5-13-29(16-19)25(30)22-11-12-23(33-22)32-20-8-3-2-4-9-20/h2-4,8-9,11-12,15,19,21H,5-7,10,13-14,16-17H2,1H3
• InChIKey: AGSCKSBORVHNLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]-4-[1-(5-phenoxyfuran-2-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]-4-[1-(5-phenoxyfuran-2-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 5-methyl-4-[1-(5-phenoxy-2-furoyl)-3-piperidinyl]-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.53383
• LogD (pH = 7.4): 4.53386
• Log P: 4.5338607
• 摩尔折射率: 131.9168 cm^3
• 极化性: 50.673164 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.05
• LOG S: -6.72
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7