N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 598559
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)c2ncccc2)C1)C1CCCCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCCCC1)NC(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H25N5O2/c27-19-11-16(14-26(19)17-7-3-1-2-4-8-17)25-21(28)15-12-23-20(24-13-15)18-9-5-6-10-22-18/h5-6,9-10,12-13,16-17H,1-4,7-8,11,14H2,(H,25,28)
• InChIKey: OFACWOGZGAZPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.072335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9627762
• LogD (pH = 7.4): 1.9628128
• Log P: 1.9628141
• 摩尔折射率: 115.2956 cm^3
• 极化性: 40.77785 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.44
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4