N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanamide

• ChemBase编号: 562772
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: s1c(nnc1C1CC1)NC(=O)CCN1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)CCN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H24N6O2S/c1-11-19-14(9-16(26)20-11)13-3-2-7-24(10-13)8-6-15(25)21-18-23-22-17(27-18)12-4-5-12/h9,12-13H,2-8,10H2,1H3,(H,19,20,26)(H,21,23,25)
• InChIKey: FPGASNVAOKFEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanamide
• 别名: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 10.42793
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.09395402
• LogD (pH = 7.4): 1.5917062
• Log P: 2.017633
• 摩尔折射率: 105.5106 cm^3
• 极化性: 38.874817 Å^3
• 极化表面积: 104.13 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: 2
• Log P: 2.11
• LOG S: -3.83
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 6