1-(2-methoxyethyl)-4-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one

• ChemBase编号: 560980
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)C1CN(C(=O)C1)CCOC)C2
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C19H23N5O3/c1-27-8-7-23-11-14(9-17(23)25)19(26)24-6-4-15-16(12-24)22-18(21-15)13-3-2-5-20-10-13/h2-3,5,10,14H,4,6-9,11-12H2,1H3,(H,21,22)
• InChIKey: KVEMAUZQBFMDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyethyl)-4-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.449911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.327108
• LogD (pH = 7.4): -1.1607125
• Log P: -1.1580863
• 摩尔折射率: 109.187 cm^3
• 极化性: 38.443584 Å^3
• 极化表面积: 91.42 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: 1
• Log P: -0.56
• LOG S: -2.73
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5