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

• ChemBase编号: 437376
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1[nH]c(=O)cc(n1)C)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H21N5O3/c1-12-7-16(24)22-15(21-12)4-6-20-18(26)14-8-17(25)23(11-14)10-13-3-2-5-19-9-13/h2-3,5,7,9,14H,4,6,8,10-11H2,1H3,(H,20,26)(H,21,22,24)
• InChIKey: OZZYJCGWIJVITP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.24705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4947807
• LogD (pH = 7.4): -1.4288558
• Log P: -1.4224166
• 摩尔折射率: 95.7242 cm^3
• 极化性: 36.07124 Å^3
• 极化表面积: 103.76 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: 5
• 质子供体: 2
• Log P: -1.7
• LOG S: -0.35
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 6