1-[1-(3-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]pyrrolidine

• ChemBase编号: 738936
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c2c([nH]c1C)cc(c1cc(C(N3CCCC3)C)ccc1)cn2
• Canonical SMILES: CC(c1cccc(c1)c1cnc2c(c1)[nH]c(n2)C)N1CCCC1
• InChI: InChI=1S/C19H22N4/c1-13(23-8-3-4-9-23)15-6-5-7-16(10-15)17-11-18-19(20-12-17)22-14(2)21-18/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,20,21,22)
• InChIKey: ZAPCELNMINSXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]pyrrolidine
• IUPAC传统名: 1-[1-(3-{2-methyl-1H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]pyrrolidine
• 别名: 2-methyl-6-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 11.041791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5370565
• LogD (pH = 7.4): 0.5881171
• Log P: 2.6763477
• 摩尔折射率: 94.4638 cm^3
• 极化性: 37.74501 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.92
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3