2-amino-3-ethyl-N-[1-(oxan-4-yl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 671597
• 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)NC1CCN(CC1)C1CCOCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NC1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H28N6O2/c1-2-25-17-16(23-19(25)20)11-13(12-21-17)18(26)22-14-3-7-24(8-4-14)15-5-9-27-10-6-15/h11-12,14-15H,2-10H2,1H3,(H2,20,23)(H,22,26)
• InChIKey: YFANHKBUZMUFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[1-(oxan-4-yl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[1-(oxan-4-yl)piperidin-4-yl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.469365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.461028
• LogD (pH = 7.4): -2.0191565
• Log P: -0.09258972
• 摩尔折射率: 104.4849 cm^3
• 极化性: 39.851654 Å^3
• 极化表面积: 98.3 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: 1.17
• LOG S: -2.87
• 极化表面积: 98.3 Å^2
• 可自由旋转的化学键: 4