4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine

• ChemBase编号: 743941
• 分子式: C26H33N5O2S
• 平均质量: 479.63752
• 单一同位素质量: 479.23549632
• SMILES: n1(ncc(c1)CN1CC(c2nc(ncc2C)SCC2OCCC2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC(C1)c1nc(SCC2CCCO2)ncc1C
• InChI: InChI=1S/C26H33N5O2S/c1-19-13-27-26(34-18-22-8-6-12-33-22)29-25(19)21-7-5-11-30(17-21)15-20-14-28-31(16-20)23-9-3-4-10-24(23)32-2/h3-4,9-10,13-14,16,21-22H,5-8,11-12,15,17-18H2,1-2H3
• InChIKey: JREHEUIYLUCZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 4-(1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)-5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 4-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)-5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1312323
• LogD (pH = 7.4): 3.872517
• Log P: 4.4555874
• 摩尔折射率: 138.5276 cm^3
• 极化性: 53.51081 Å^3
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.44
• LOG S: -6.24
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 7