2,2-dimethyl-N-{[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-3-yl]methyl}propanamide

• ChemBase编号: 383609
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(CNC(=O)C(C)(C)C)CC1
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H28N4O/c1-14-21-16(17-7-5-6-9-23(14)17)13-22-10-8-15(12-22)11-20-18(24)19(2,3)4/h5-7,9,15H,8,10-13H2,1-4H3,(H,20,24)
• InChIKey: YRGNWSJZZGFDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-{[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-3-yl]methyl}propanamide
• IUPAC传统名: 2,2-dimethyl-N-{[1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)pyrrolidin-3-yl]methyl}propanamide
• 别名: 2,2-dimethyl-N-({1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]pyrrolidin-3-yl}methyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.756338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7598243
• LogD (pH = 7.4): 0.62986195
• Log P: 1.4444886
• 摩尔折射率: 97.4441 cm^3
• 极化性: 37.98909 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.6
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5