N-[3-(aminomethyl)-5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 494598
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(NC(=O)c2ncccc2)cc(c1)CN
• Canonical SMILES: NCc1cc(cc(c1)C(=O)Nc1cnc2n1CCCC2)NC(=O)c1ccccn1
• InChI: InChI=1S/C21H22N6O2/c22-12-14-9-15(11-16(10-14)25-21(29)17-5-1-3-7-23-17)20(28)26-19-13-24-18-6-2-4-8-27(18)19/h1,3,5,7,9-11,13H,2,4,6,8,12,22H2,(H,25,29)(H,26,28)
• InChIKey: XESANISPBZGFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(aminomethyl)-5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(aminomethyl)-5-({5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}carbamoyl)phenyl]pyridine-2-carboxamide
• 别名: N-{3-(aminomethyl)-5-[(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylamino)carbonyl]phenyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.6763315
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9866353
• LogD (pH = 7.4): 0.1978123
• Log P: 1.4400952
• 摩尔折射率: 112.1113 cm^3
• 极化性: 41.319195 Å^3
• 极化表面积: 114.93 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: 3
• Log P: 0.35
• LOG S: -3.65
• 极化表面积: 114.93 Å^2
• 可自由旋转的化学键: 5