2-amino-3-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 817830
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1n[nH]c3c1CCCC3)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C18H23N7O/c1-3-25-16-14(21-18(25)19)8-11(9-20-16)17(26)24(2)10-15-12-6-4-5-7-13(12)22-23-15/h8-9H,3-7,10H2,1-2H3,(H2,19,21)(H,22,23)
• InChIKey: JEMAEQBBDLJJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.433856
• LogD (pH = 7.4): 1.4691012
• Log P: 1.469571
• 摩尔折射率: 100.7465 cm^3
• 极化性: 37.240368 Å^3
• 极化表面积: 105.72 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: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.94
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 4