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

• ChemBase编号: 779287
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C17H18N4OS/c1-9-3-4-12-11(7-9)10(2)15(19-12)16(22)21-6-5-13-14(8-21)23-17(18)20-13/h3-4,7,19H,5-6,8H2,1-2H3,(H2,18,20)
• InChIKey: DFWKHUSEVICIJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC传统名: 5-(3,5-dimethyl-1H-indole-2-carbonyl)-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• 别名: 5-[(3,5-dimethyl-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: 13.738893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.731917
• LogD (pH = 7.4): 2.757252
• Log P: 2.7575855
• 摩尔折射率: 92.4868 cm^3
• 极化性: 35.18876 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: 0.96
• LOG S: -2.39
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 1