1-({1-[6-(6-aminopyridin-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 347737
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(c2cnc(N)cc2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)c1ccc(nc1)N
• InChI: InChI=1S/C21H25N5O2/c22-19-6-4-16(12-24-19)18-5-3-17(13-23-18)21(28)25-10-7-15(8-11-25)14-26-9-1-2-20(26)27/h3-6,12-13,15H,1-2,7-11,14H2,(H2,22,24)
• InChIKey: BHABJMSLFIDDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(6-aminopyridin-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(6-aminopyridin-3-yl)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[(6'-amino-2,3'-bipyridin-5-yl)carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.05665045
• LogD (pH = 7.4): 0.5623883
• Log P: 0.5758048
• 摩尔折射率: 107.8297 cm^3
• 极化性: 41.618156 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.18
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 4