4-methyl-2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidine

• ChemBase编号: 709900
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: c1(N2CC(N3CCN(CC3)C)CC2)nc(ccn1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)c1nccc(n1)C
• InChI: InChI=1S/C14H23N5/c1-12-3-5-15-14(16-12)19-6-4-13(11-19)18-9-7-17(2)8-10-18/h3,5,13H,4,6-11H2,1-2H3
• InChIKey: YCBGNHIMVGVYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidine
• IUPAC传统名: 4-methyl-2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidine
• 别名: 4-methyl-2-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8659588
• LogD (pH = 7.4): -0.08892733
• Log P: 0.7819015
• 摩尔折射率: 78.3242 cm^3
• 极化性: 29.61082 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -0.53
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 2