3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide

• ChemBase编号: 358406
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(CN2CC=CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CC=CC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H22N4O/c24-19(21-18-13-20-17-8-1-2-11-23(17)18)16-7-5-6-15(12-16)14-22-9-3-4-10-22/h3-7,12-13H,1-2,8-11,14H2,(H,21,24)
• InChIKey: CAFGZWWNLKLJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC传统名: 3-(2,5-dihydropyrrol-1-ylmethyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• 别名: 3-(2,5-dihydro-1H-pyrrol-1-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.930592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33004588
• LogD (pH = 7.4): 1.954389
• Log P: 2.3513515
• 摩尔折射率: 97.5256 cm^3
• 极化性: 35.991207 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.95
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4