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

• ChemBase编号: 773149
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nc2c1ncc(C(=O)NCC1(N3CCOCC3)CCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C19H28N6O2/c1-2-25-16-15(23-18(25)20)11-14(12-21-16)17(26)22-13-19(5-3-4-6-19)24-7-9-27-10-8-24/h11-12H,2-10,13H2,1H3,(H2,20,23)(H,22,26)
• InChIKey: OHZHXPYIASTPMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.348342
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.45796221
• LogD (pH = 7.4): 0.873951
• Log P: 0.9980327
• 摩尔折射率: 103.9547 cm^3
• 极化性: 39.851665 Å^3
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.52
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 5