2-amino-N-[3-(cyclopentyloxy)propyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 550186
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCOC1CCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCOC1CCCC1
• InChI: InChI=1S/C17H25N5O2/c1-2-22-15-14(21-17(22)18)10-12(11-20-15)16(23)19-8-5-9-24-13-6-3-4-7-13/h10-11,13H,2-9H2,1H3,(H2,18,21)(H,19,23)
• InChIKey: MKPDCPSPFQLDIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.251442
• LogD (pH = 7.4): 1.2866349
• Log P: 1.2871041
• 摩尔折射率: 92.8804 cm^3
• 极化性: 35.370247 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -3.41
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7