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

• ChemBase编号: 562343
• 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)CCNC(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H25N5O2/c1-11-10-12(2)22(17(24)19-11)9-8-18-16(23)7-6-15-13(3)20-21(5)14(15)4/h10H,6-9H2,1-5H3,(H,18,23)
• InChIKey: NNUBOBFWTYBUFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.601594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09246005
• LogD (pH = 7.4): 0.09494844
• Log P: 0.09498026
• 摩尔折射率: 105.6322 cm^3
• 极化性: 34.875095 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: -0.38
• LOG S: -2.6
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6