1-(2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 684636
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1[nH]c(c(c1C)CCCNc1nc(c(cn1)C(=O)C)C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H21N5O/c1-9-14(12(4)21)8-17-15(18-9)16-7-5-6-13-10(2)19-20-11(13)3/h8H,5-7H2,1-4H3,(H,19,20)(H,16,17,18)
• InChIKey: DNDVPEYMODMSMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.087282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97728604
• LogD (pH = 7.4): 0.98306185
• Log P: 0.98313576
• 摩尔折射率: 85.2536 cm^3
• 极化性: 30.56526 Å^3
• 极化表面积: 83.56 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: 1.77
• LOG S: -3.44
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6