2-amino-3-ethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 476484
• 分子式: C17H21N7OS
• 平均质量: 371.45994
• 单一同位素质量: 371.15282933
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1n3c(=NCCC3)sc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H21N7OS/c1-2-23-14-13(22-16(23)18)8-11(9-21-14)15(25)19-6-4-12-10-26-17-20-5-3-7-24(12)17/h8-10H,2-7H2,1H3,(H2,18,22)(H,19,25)
• InChIKey: WFEWYXQRTJGUNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.368843
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2999915
• LogD (pH = 7.4): -0.013638342
• Log P: 0.103042126
• 摩尔折射率: 104.6016 cm^3
• 极化性: 38.667892 Å^3
• 极化表面积: 101.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -3.46
• 极化表面积: 101.43 Å^2
• 可自由旋转的化学键: 5