N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 503206
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c1(sc(nn1)N)C(NC(=O)c1c(nc(nc1)c1cnccc1)C)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1cnc(nc1C)c1cccnc1)(C)C
• InChI: InChI=1S/C16H17N7OS/c1-9-11(8-19-12(20-9)10-5-4-6-18-7-10)13(24)21-16(2,3)14-22-23-15(17)25-14/h4-8H,1-3H3,(H2,17,23)(H,21,24)
• InChIKey: XZUGDTIMHISJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.343263
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.49173373
• LogD (pH = 7.4): 0.49994382
• Log P: 0.5000502
• 摩尔折射率: 107.1948 cm^3
• 极化性: 35.732956 Å^3
• 极化表面积: 119.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.48
• 极化表面积: 119.57 Å^2
• 可自由旋转的化学键: 4