4-(2,3-dihydro-1H-isoindol-2-yl)-N-[3-(1H-imidazol-1-yl)propyl]pyridine-2-carboxamide

• ChemBase编号: 607751
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: N1(c2cc(C(=O)NCCCn3cncc3)ncc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1nccc(c1)N1Cc2c(C1)cccc2)NCCCn1cncc1
• InChI: InChI=1S/C20H21N5O/c26-20(23-7-3-10-24-11-9-21-15-24)19-12-18(6-8-22-19)25-13-16-4-1-2-5-17(16)14-25/h1-2,4-6,8-9,11-12,15H,3,7,10,13-14H2,(H,23,26)
• InChIKey: NCEYLAHWRKYSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindol-2-yl)-N-[3-(1H-imidazol-1-yl)propyl]pyridine-2-carboxamide
• IUPAC传统名: 4-(1,3-dihydroisoindol-2-yl)-N-[3-(imidazol-1-yl)propyl]pyridine-2-carboxamide
• 别名: 4-(1,3-dihydro-2H-isoindol-2-yl)-N-[3-(1H-imidazol-1-yl)propyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.577765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1778767
• LogD (pH = 7.4): 1.6969537
• Log P: 1.766371
• 摩尔折射率: 101.9059 cm^3
• 极化性: 37.87601 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.66
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6