N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 847644
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1n(c(c(c1C)CCC(=O)N(C(c1ncncc1)C)C)C)C
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H23N5O/c1-11-14(12(2)21(5)19-11)6-7-16(22)20(4)13(3)15-8-9-17-10-18-15/h8-10,13H,6-7H2,1-5H3
• InChIKey: PBEDSLMAIUWJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-methyl-N-[1-(pyrimidin-4-yl)ethyl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-methyl-N-[1-(4-pyrimidinyl)ethyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90342027
• LogD (pH = 7.4): 0.90593064
• Log P: 0.9059627
• 摩尔折射率: 97.4754 cm^3
• 极化性: 32.4849 Å^3
• 极化表面积: 63.91 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.64
• 极化表面积: 63.91 Å^2