N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase编号: 590584
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: O=C(NCC(n1nc(cc1C)C)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H25N5O2/c1-11-8-13(3)21(17(24)19-11)7-6-16(23)18-10-15(5)22-14(4)9-12(2)20-22/h8-9,15H,6-7,10H2,1-5H3,(H,18,23)
• InChIKey: KXKIYUQYQNIYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.576896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1414456
• LogD (pH = 7.4): 0.14419916
• Log P: 0.14423437
• 摩尔折射率: 104.9264 cm^3
• 极化性: 34.954853 Å^3
• 极化表面积: 79.59 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: 0.82
• LOG S: -2.31
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6