N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide

• ChemBase编号: 795379
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1(c(nc2c1nccc2)CCC(=O)NCC1(CCNC1)O)C
• Canonical SMILES: O=C(CCc1nc2c(n1C)nccc2)NCC1(O)CNCC1
• InChI: InChI=1S/C15H21N5O2/c1-20-12(19-11-3-2-7-17-14(11)20)4-5-13(21)18-10-15(22)6-8-16-9-15/h2-3,7,16,22H,4-6,8-10H2,1H3,(H,18,21)
• InChIKey: UDLHHDFIQUEOLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}propanamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-3-{3-methylimidazo[4,5-b]pyridin-2-yl}propanamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-3-(3-methyl-3H-imidazo[4,5-b]pyridin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.993223
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.4184885
• LogD (pH = 7.4): -4.011293
• Log P: -1.1849042
• 摩尔折射率: 81.1867 cm^3
• 极化性: 32.22041 Å^3
• 极化表面积: 92.07 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: -1.34
• LOG S: -1.58
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 5