1-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidin-1-yl}-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 466769
• 分子式: C25H30FN5O2S
• 平均质量: 483.6014032
• 单一同位素质量: 483.21042445
• SMILES: c1(c(nc(nc1)SCCOC)C1CCN(C(=O)CCn2nc(cc2)C)CC1)c1cc(F)ccc1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCN(CC1)C(=O)CCn1ccc(n1)C)c1cccc(c1)F
• InChI: InChI=1S/C25H30FN5O2S/c1-18-6-12-31(29-18)13-9-23(32)30-10-7-19(8-11-30)24-22(20-4-3-5-21(26)16-20)17-27-25(28-24)34-15-14-33-2/h3-6,12,16-17,19H,7-11,13-15H2,1-2H3
• InChIKey: MPIKLKZQGRSGIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidin-1-yl}-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[5-(3-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]pyrimidin-4-yl]piperidin-1-yl}-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 5-(3-fluorophenyl)-2-[(2-methoxyethyl)thio]-4-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1546202
• LogD (pH = 7.4): 3.1556993
• Log P: 3.155713
• 摩尔折射率: 144.3087 cm^3
• 极化性: 51.812344 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -6.5
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 8