N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(oxolan-2-ylmethyl)amino]pyridine-2-carboxamide

• ChemBase编号: 755639
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c2n(cc1CNC(=O)c1cc(NCC3OCCC3)ccn1)cccc2
• Canonical SMILES: O=C(c1nccc(c1)NCC1CCCO1)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H21N5O2/c25-19(22-11-15-13-24-8-2-1-5-18(24)23-15)17-10-14(6-7-20-17)21-12-16-4-3-9-26-16/h1-2,5-8,10,13,16H,3-4,9,11-12H2,(H,20,21)(H,22,25)
• InChIKey: QSHWHPNNYAHQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(oxolan-2-ylmethyl)amino]pyridine-2-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-4-[(oxolan-2-ylmethyl)amino]pyridine-2-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-4-[(tetrahydro-2-furanylmethyl)amino]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.41685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08772673
• LogD (pH = 7.4): 0.6841949
• Log P: 0.69935584
• 摩尔折射率: 99.9215 cm^3
• 极化性: 36.978638 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.08
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6