3-[(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzamide

• ChemBase编号: 347104
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H19N5O2/c20-17(25)15-4-1-3-13(10-15)9-14-5-8-23(11-14)18(26)16-12-24-7-2-6-21-19(24)22-16/h1-4,6-7,10,12,14H,5,8-9,11H2,(H2,20,25)
• InChIKey: GGAJAHZSXAXBAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-{imidazo[1,2-a]pyrimidine-2-carbonyl}pyrrolidin-3-yl)methyl]benzamide
• 别名: 3-{[1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• 极化性: 36.17346 Å^3
• 极化表面积: 93.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.491277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6909084
• LogD (pH = 7.4): 0.69092077
• Log P: 0.6909209
• 摩尔折射率: 99.0764 cm^3

Provided by Chembridge

• 极化表面积: 93.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.08