2-amino-3-ethyl-N-[(3-methyloxetan-3-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 557678
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1(c(nc2c1ncc(C(=O)NCC1(COC1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC1(C)COC1
• InChI: InChI=1S/C14H19N5O2/c1-3-19-11-10(18-13(19)15)4-9(5-16-11)12(20)17-6-14(2)7-21-8-14/h4-5H,3,6-8H2,1-2H3,(H2,15,18)(H,17,20)
• InChIKey: JDTFOBOMZIUVQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.364018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10622177
• LogD (pH = 7.4): 0.14141412
• Log P: 0.14188334
• 摩尔折射率: 78.7399 cm^3
• 极化性: 29.86258 Å^3
• 极化表面积: 95.06 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: -0.69
• LOG S: -1.81
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 4