N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 627056
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C16H23N5O2/c1-10(2)7-13-9-14(20-19-13)15(22)17-5-6-21-12(4)8-11(3)18-16(21)23/h8-10H,5-7H2,1-4H3,(H,17,22)(H,19,20)
• InChIKey: SXWCMACPLBTSSZ-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-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-5-(2-methylpropyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-isobutyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.781477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6989913
• LogD (pH = 7.4): 0.6973756
• Log P: 0.6991336
• 摩尔折射率: 90.2681 cm^3
• 极化性: 32.99277 Å^3
• 极化表面积: 90.45 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: 2
• Log P: 2.16
• LOG S: -3.36
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6