3-[(6-methoxypyrimidin-4-yl)amino]-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 437099
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)CCNc2ncnc(c2)OC)CCN(CC1)C(C)C
• Canonical SMILES: COc1ncnc(c1)NCCC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C15H25N5O2/c1-12(2)19-6-8-20(9-7-19)15(21)4-5-16-13-10-14(22-3)18-11-17-13/h10-12H,4-9H2,1-3H3,(H,16,17,18)
• InChIKey: BZGQJPPOLCUUIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(6-methoxypyrimidin-4-yl)amino]-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-(4-isopropylpiperazin-1-yl)-3-[(6-methoxypyrimidin-4-yl)amino]propan-1-one
• 别名: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.3685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6621457
• LogD (pH = 7.4): 0.1088072
• Log P: 0.52966547
• 摩尔折射率: 87.6234 cm^3
• 极化性: 32.636272 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.52
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6