2-amino-3-ethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 541425
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1(c(nc2c1ncc(C(=O)NCc1n3c(nn1)CCCCC3)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H22N8O/c1-2-24-15-12(21-17(24)18)8-11(9-19-15)16(26)20-10-14-23-22-13-6-4-3-5-7-25(13)14/h8-9H,2-7,10H2,1H3,(H2,18,21)(H,20,26)
• InChIKey: REMGRBNEDCBTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.212368
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06498243
• LogD (pH = 7.4): 0.10054311
• Log P: 0.101017036
• 摩尔折射率: 99.1036 cm^3
• 极化性: 36.39031 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -3.07
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 4