5-(3,5,7-trimethyl-1H-indole-2-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase编号: 624174
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C18H20N4OS/c1-9-6-10(2)15-12(7-9)11(3)16(21-15)17(23)22-5-4-13-14(8-22)24-18(19)20-13/h6-7,21H,4-5,8H2,1-3H3,(H2,19,20)
• InChIKey: QKIAEMAUHYBOAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5,7-trimethyl-1H-indole-2-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(3,5,7-trimethyl-1H-indole-2-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(3,5,7-trimethyl-1H-indol-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: 14.046655
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2453382
• LogD (pH = 7.4): 3.2706733
• Log P: 3.2710068
• 摩尔折射率: 97.528 cm^3
• 极化性: 36.952564 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 1.42
• LOG S: -2.89
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 1