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

• ChemBase编号: 715984
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1)SCC1CCCO1
• InChI: InChI=1S/C26H31N5O2S/c1-19-15-27-26(34-18-23-9-4-13-33-23)29-24(19)22-8-3-11-30(17-22)25(32)21-7-2-6-20(14-21)16-31-12-5-10-28-31/h2,5-7,10,12,14-15,22-23H,3-4,8-9,11,13,16-18H2,1H3
• InChIKey: UOAXBTCBPBHDCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0362153
• LogD (pH = 7.4): 4.036367
• Log P: 4.036369
• 摩尔折射率: 147.5478 cm^3
• 极化性: 51.61921 Å^3
• 极化表面积: 73.14 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: 2.66
• LOG S: -7.09
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7