4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 714249
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(c2nc(nc(c2)CCN)C)C(C(=O)N(c2cc(OC)ccc2)CC1)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(C(=O)C1C)c1cccc(c1)OC
• InChI: InChI=1S/C19H25N5O2/c1-13-19(25)24(16-5-4-6-17(12-16)26-3)10-9-23(13)18-11-15(7-8-20)21-14(2)22-18/h4-6,11-13H,7-10,20H2,1-3H3
• InChIKey: XVNGPXVSKCUABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 15.359358
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4369266
• LogD (pH = 7.4): -0.26277664
• Log P: 1.8754195
• 摩尔折射率: 101.2053 cm^3
• 极化性: 38.36053 Å^3
• 极化表面积: 84.58 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.32
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5