5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 345435
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: c12n(c(cc(n1)C(=O)N1Cc3c(nc(s3)N)CC1)C(C)C)ncn2
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H17N7OS/c1-8(2)11-5-10(20-15-17-7-18-22(11)15)13(23)21-4-3-9-12(6-21)24-14(16)19-9/h5,7-8H,3-4,6H2,1-2H3,(H2,16,19)
• InChIKey: YBIZJBCJYCXXBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.5462
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3985242
• LogD (pH = 7.4): 1.4238598
• Log P: 1.4241931
• 摩尔折射率: 102.7606 cm^3
• 极化性: 33.209187 Å^3
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.44
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 2