methyl 2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3-methyl-2-oxopiperazin-1-yl}acetate

• ChemBase编号: 713056
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(c2nc(c3c(nc(cc3)C)C)ccn2)C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-5-6-15(13(2)21-12)16-7-8-20-19(22-16)24-10-9-23(11-17(25)27-4)18(26)14(24)3/h5-8,14H,9-11H2,1-4H3
• InChIKey: HYGJKHKRRITMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3-methyl-2-oxopiperazin-1-yl}acetate
• IUPAC传统名: methyl 2-{4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3-methyl-2-oxopiperazin-1-yl}acetate
• 别名: methyl {4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3-methyl-2-oxopiperazin-1-yl}acetate

理论计算性质

JChem

• Acid pKa: 19.525019
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5670266
• LogD (pH = 7.4): 1.0428416
• Log P: 1.0542184
• 摩尔折射率: 99.966 cm^3
• 极化性: 39.244827 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.0
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 5