N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 619911
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1cc(OCCN(C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1nc2n(c1)cccc2)Cc1ccccn1)C
• InChI: InChI=1S/C25H27N5O2/c1-28(2)14-15-32-22-10-7-8-20(16-22)17-30(18-21-9-3-5-12-26-21)25(31)23-19-29-13-6-4-11-24(29)27-23/h3-13,16,19H,14-15,17-18H2,1-2H3
• InChIKey: USTFUTIFZNUMHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{3-[2-(dimethylamino)ethoxy]benzyl}-N-(2-pyridinylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47290382
• LogD (pH = 7.4): 1.2345715
• Log P: 2.6171112
• 摩尔折射率: 125.4646 cm^3
• 极化性: 47.664085 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.29
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 8