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

• ChemBase编号: 821350
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(cn(nc1)C)CN1CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)c1nc(SCC2CCCO2)ncc1C
• InChI: InChI=1S/C20H29N5OS/c1-15-9-21-20(27-14-18-6-4-8-26-18)23-19(15)17-5-3-7-25(13-17)12-16-10-22-24(2)11-16/h9-11,17-18H,3-8,12-14H2,1-2H3
• InChIKey: HUGIXZFPEXOJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 5-methyl-4-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 5-methyl-4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.6219835
• LogD (pH = 7.4): 2.3650935
• Log P: 2.9553003
• 摩尔折射率: 122.6061 cm^3
• 极化性: 42.480373 Å^3
• 极化表面积: 56.07 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: 2.26
• LOG S: -4.45
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6