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

• ChemBase编号: 691516
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(C(=O)N2CC(c3nc(ncc3C)SCC3OCCC3)CCC2)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccnn1C)SCC1CCCO1
• InChI: InChI=1S/C20H27N5O2S/c1-14-11-21-20(28-13-16-6-4-10-27-16)23-18(14)15-5-3-9-25(12-15)19(26)17-7-8-22-24(17)2/h7-8,11,15-16H,3-6,9-10,12-13H2,1-2H3
• InChIKey: ZCLKLVHCZAZMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• IUPAC传统名: 5-methyl-4-[1-(2-methylpyrazole-3-carbonyl)piperidin-3-yl]-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidine
• 别名: 5-methyl-4-{1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 2.2318518
• LogD (pH = 7.4): 2.2318964
• Log P: 2.231897
• 摩尔折射率: 122.8127 cm^3
• 极化性: 42.05916 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -5.41
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5