2-phenyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 564528
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(CC(CNC(=O)c2cnc(nc2)c2ccccc2)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1cnc(nc1)c1ccccc1)C
• InChI: InChI=1S/C19H24N4O/c1-14(2)23-9-8-15(13-23)10-22-19(24)17-11-20-18(21-12-17)16-6-4-3-5-7-16/h3-7,11-12,14-15H,8-10,13H2,1-2H3,(H,22,24)
• InChIKey: MJJHBVXBENUZBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-phenylpyrimidine-5-carboxamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.162868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2325945
• LogD (pH = 7.4): 0.14224882
• Log P: 2.2591264
• 摩尔折射率: 106.8452 cm^3
• 极化性: 37.19036 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5