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

• ChemBase编号: 774748
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C14H18N4OS2/c1-7(2)12-16-8(3)11(21-12)13(19)18-5-4-9-10(6-18)20-14(15)17-9/h7H,4-6H2,1-3H3,(H2,15,17)
• InChIKey: XLWXJRQVTGLPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(2-isopropyl-4-methyl-1,3-thiazol-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: 16.546202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9754456
• LogD (pH = 7.4): 2.0008347
• Log P: 2.0011687
• 摩尔折射率: 84.6665 cm^3
• 极化性: 31.541636 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.16
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 2