2-amino-3-ethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 363331
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1c(nns1)C(C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H19N7OS/c1-4-22-13-10(19-15(22)16)5-9(6-17-13)14(23)18-7-11-12(8(2)3)20-21-24-11/h5-6,8H,4,7H2,1-3H3,(H2,16,19)(H,18,23)
• InChIKey: NQOZYMJIVMRIGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.95
• 极化表面积: 111.61 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.056528
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7043059
• LogD (pH = 7.4): 1.7394913
• Log P: 1.7399606
• 摩尔折射率: 93.0459 cm^3
• 极化性: 34.528744 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5