N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)propanamide

• ChemBase编号: 577731
• 分子式: C24H35N5O2
• 平均质量: 425.567
• 单一同位素质量: 425.27907539
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C24H35N5O2/c1-3-27-12-4-5-20(27)15-25-23(30)9-7-19-10-13-28(14-11-19)24(31)21-17-29-16-18(2)6-8-22(29)26-21/h6,8,16-17,19-20H,3-5,7,9-15H2,1-2H3,(H,25,30)
• InChIKey: QTMPBEBNCWOPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.701901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2016909
• LogD (pH = 7.4): 0.46703225
• Log P: 1.9208448
• 摩尔折射率: 123.7332 cm^3
• 极化性: 46.79358 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.58
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 6