N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(pyrimidin-4-ylmethyl)acetamide

• ChemBase编号: 645490
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C(C1N(Cc2oc(cc2)C)CCNC1=O)C(=O)N(Cc1ncncc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1CC(=O)N(Cc1ccncn1)C
• InChI: InChI=1S/C18H23N5O3/c1-13-3-4-15(26-13)11-23-8-7-20-18(25)16(23)9-17(24)22(2)10-14-5-6-19-12-21-14/h3-6,12,16H,7-11H2,1-2H3,(H,20,25)
• InChIKey: NOFYGXLVWJJQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(pyrimidin-4-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-(pyrimidin-4-ylmethyl)acetamide
• 别名: N-methyl-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-(4-pyrimidinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.432747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3344258
• LogD (pH = 7.4): -0.6729311
• Log P: -0.6525611
• 摩尔折射率: 95.8754 cm^3
• 极化性: 36.59234 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: 0.07
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6