N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 665411
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(nc2)NC(C)C)C1)CCc1ccccc1
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)NC1CC(=O)N(C1)CCc1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14(2)23-20-21-11-16(12-22-20)19(27)24-17-10-18(26)25(13-17)9-8-15-6-4-3-5-7-15/h3-7,11-12,14,17H,8-10,13H2,1-2H3,(H,24,27)(H,21,22,23)
• InChIKey: RFDBSEMYPBYUIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(isopropylamino)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
• 别名: 2-(isopropylamino)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.771305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3056977
• LogD (pH = 7.4): 1.3057797
• Log P: 1.305781
• 摩尔折射率: 105.473 cm^3
• 极化性: 39.17219 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.87
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7