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

• ChemBase编号: 560767
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1n(c(c(c1C)CCC(=O)NCCNc1[nH]c(=O)cc(n1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H24N6O2/c1-10-9-15(24)20-16(19-10)18-8-7-17-14(23)6-5-13-11(2)21-22(4)12(13)3/h9H,5-8H2,1-4H3,(H,17,23)(H2,18,19,20,24)
• InChIKey: MLMOJZZSIONGJK-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)amino]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.101954
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2706044
• LogD (pH = 7.4): -0.2541309
• Log P: -0.24621788
• 摩尔折射率: 104.1033 cm^3
• 极化性: 34.191505 Å^3
• 极化表面积: 100.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.52
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 7