5-(2-phenylpyrrolidine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 759137
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(C(=O)c2cnc(nc2)N2CCCC2)C(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1)c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H22N4O/c24-18(16-13-20-19(21-14-16)22-10-4-5-11-22)23-12-6-9-17(23)15-7-2-1-3-8-15/h1-3,7-8,13-14,17H,4-6,9-12H2
• InChIKey: DUWOSQWQUUWBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenylpyrrolidine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-(2-phenylpyrrolidine-1-carbonyl)-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-[(2-phenylpyrrolidin-1-yl)carbonyl]-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7303379
• LogD (pH = 7.4): 2.7303922
• Log P: 2.730393
• 摩尔折射率: 95.3335 cm^3
• 极化性: 35.37874 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.49
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3