2-phenyl-6-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 500185
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: n1c([nH]c(=O)cc1C1CCN(C(=O)c2nnsc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1csnn1)N1CCC(CC1)c1cc(=O)[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C18H17N5O2S/c24-16-10-14(19-17(20-16)13-4-2-1-3-5-13)12-6-8-23(9-7-12)18(25)15-11-26-22-21-15/h1-5,10-12H,6-9H2,(H,19,20,24)
• InChIKey: ONHNVUQGRKHEIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-6-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-phenyl-6-[1-(1,2,3-thiadiazole-4-carbonyl)piperidin-4-yl]-3H-pyrimidin-4-one
• 别名: 2-phenyl-6-[1-(1,2,3-thiadiazol-4-ylcarbonyl)piperidin-4-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.070073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7333132
• LogD (pH = 7.4): 1.7252905
• Log P: 1.7334188
• 摩尔折射率: 100.2275 cm^3
• 极化性: 36.557865 Å^3
• 极化表面积: 87.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.04
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 3