1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(3,5-dimethylphenyl)propan-1-one

• ChemBase编号: 412618
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(N2CCN(C(=O)CCc3cc(cc(c3)C)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(CCC(=O)N2CCN(CC2)c2cc(C)nc(n2)N)cc(c1)C
• InChI: InChI=1S/C20H27N5O/c1-14-10-15(2)12-17(11-14)4-5-19(26)25-8-6-24(7-9-25)18-13-16(3)22-20(21)23-18/h10-13H,4-9H2,1-3H3,(H2,21,22,23)
• InChIKey: NAQNJOQTKRQUNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(3,5-dimethylphenyl)propan-1-one
• IUPAC传统名: 1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(3,5-dimethylphenyl)propan-1-one
• 别名: 4-{4-[3-(3,5-dimethylphenyl)propanoyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2752168
• LogD (pH = 7.4): 2.422653
• Log P: 3.1132324
• 摩尔折射率: 106.4289 cm^3
• 极化性: 39.06943 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.48
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4