N-[1-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide

• ChemBase编号: 694626
• 分子式: C19H26N6O2S
• 平均质量: 402.51374
• 单一同位素质量: 402.1837951
• SMILES: c1(n(ncc1)C1CCN(Cc2cnc(nc2)SC)CC1)NC(=O)C1COCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C19H26N6O2S/c1-28-19-20-10-14(11-21-19)12-24-7-3-16(4-8-24)25-17(2-6-22-25)23-18(26)15-5-9-27-13-15/h2,6,10-11,15-16H,3-5,7-9,12-13H2,1H3,(H,23,26)
• InChIKey: HSCFWKUMGKUELX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]oxolane-3-carboxamide
• IUPAC传统名: N-[2-(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrazol-3-yl]oxolane-3-carboxamide
• 别名: N-[1-(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 13.384286
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7250247
• LogD (pH = 7.4): 0.775381
• Log P: 0.9952239
• 摩尔折射率: 122.5063 cm^3
• 极化性: 42.02019 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.23
• LOG S: -4.13
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5