N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 352224
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc2c1cccc2)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C25H29N5O2/c1-17-14-18(2)29-23(28-17)10-11-26-24(31)15-22-25(32)27-12-13-30(22)16-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,14,22H,10-13,15-16H2,1-2H3,(H,26,31)(H,27,32)
• InChIKey: FPZSEPQUNHUOBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-2-[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.92844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.28456864
• LogD (pH = 7.4): 1.7154362
• Log P: 1.8917067
• 摩尔折射率: 123.8036 cm^3
• 极化性: 48.955254 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.04
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7