1-cyclopropyl-5-oxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 643905
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(c2ccccc2)ccn1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c25-19-12-15(13-24(19)16-6-7-16)20(26)22-11-9-18-21-10-8-17(23-18)14-4-2-1-3-5-14/h1-5,8,10,15-16H,6-7,9,11-13H2,(H,22,26)
• InChIKey: GKCQNWPWSQBJHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-oxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-5-oxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-5-oxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.429806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4620979
• LogD (pH = 7.4): 1.4621469
• Log P: 1.4621476
• 摩尔折射率: 97.4218 cm^3
• 极化性: 38.861103 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.11
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6