5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 376324
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C16H19N3OS2/c1-9-2-3-12-10(6-9)7-13(21-12)15(20)19-5-4-11-14(8-19)22-16(17)18-11/h7,9H,2-6,8H2,1H3,(H2,17,18)
• InChIKey: BYIDRRISHZZAIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(5-methyl-4,5,6,7-tetrahydro-1-benzothien-2-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: 16.546202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4709048
• LogD (pH = 7.4): 3.4962404
• Log P: 3.4965737
• 摩尔折射率: 90.2992 cm^3
• 极化性: 33.492897 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.18
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 1