N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide

• ChemBase编号: 493487
• 分子式: C15H20N8OS
• 平均质量: 360.4373
• 单一同位素质量: 360.1480783
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NC(c1sc(nn1)N)(C)C)C)ncn2
• Canonical SMILES: O=C(NC(c1nnc(s1)N)(C)C)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C15H20N8OS/c1-8-10(9(2)23-14(19-8)17-7-18-23)5-6-11(24)20-15(3,4)12-21-22-13(16)25-12/h7H,5-6H2,1-4H3,(H2,16,22)(H,20,24)
• InChIKey: DZMNMFGXEGOHLZ-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]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.161366
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4720708
• LogD (pH = 7.4): 0.4720676
• Log P: 0.47207433
• 摩尔折射率: 108.6253 cm^3
• 极化性: 35.056168 Å^3
• 极化表面积: 123.98 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: 2
• Log P: -0.45
• LOG S: -2.75
• 极化表面积: 123.98 Å^2
• 可自由旋转的化学键: 5