N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 853780
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)CC(C(=O)NCc2nc(cc(n2)C)C)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C18H21N5O2/c1-12-6-13(2)22-16(21-12)9-20-18(25)15-7-17(24)23(11-15)10-14-4-3-5-19-8-14/h3-6,8,15H,7,9-11H2,1-2H3,(H,20,25)
• InChIKey: ZOQRUJYSRXBKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.803162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38809568
• LogD (pH = 7.4): -0.3159769
• Log P: -0.3149546
• 摩尔折射率: 92.3857 cm^3
• 极化性: 35.357872 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -0.99
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5