2-methyl-6-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 728755
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC(c2nc([nH]c(=O)c2)C)CC1
• Canonical SMILES: Cn1cnnc1Sc1ccc(o1)CN1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C18H22N6O2S/c1-12-20-15(9-16(25)21-12)13-5-7-24(8-6-13)10-14-3-4-17(26-14)27-18-22-19-11-23(18)2/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,20,21,25)
• InChIKey: CDJCZLNRAXOEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-4-yl]-3H-pyrimidin-4-one
• 别名: 2-methyl-6-[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperidin-4-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.313693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.827557
• LogD (pH = 7.4): -0.061197277
• Log P: 0.5097374
• 摩尔折射率: 107.1712 cm^3
• 极化性: 39.611115 Å^3
• 极化表面积: 88.55 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: 1
• Log P: 0.06
• LOG S: -3.38
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5