3-ethyl-6-(2-phenylpyrrolidine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 374163
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(c(nc2c1ncc(C(=O)N1C(c3ccccc3)CCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCCC1c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-2-23-17-15(22-19(23)20)11-14(12-21-17)18(25)24-10-6-9-16(24)13-7-4-3-5-8-13/h3-5,7-8,11-12,16H,2,6,9-10H2,1H3,(H2,20,22)
• InChIKey: FHMMPSQRCSZVKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-(2-phenylpyrrolidine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-(2-phenylpyrrolidine-1-carbonyl)imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(2-phenylpyrrolidin-1-yl)carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2975385
• LogD (pH = 7.4): 2.3326635
• Log P: 2.3331318
• 摩尔折射率: 97.2788 cm^3
• 极化性: 36.889137 Å^3
• 极化表面积: 77.04 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: 1.06
• LOG S: -3.46
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3