4-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-6-(propan-2-yl)pyrimidine

• ChemBase编号: 718490
• 分子式: C16H27N5
• 平均质量: 289.41908
• 单一同位素质量: 289.22664589
• SMILES: N1(c2cc(ncn2)C(C)C)CC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)c1ncnc(c1)C(C)C
• InChI: InChI=1S/C16H27N5/c1-13(2)15-10-16(18-12-17-15)21-5-4-14(11-21)20-8-6-19(3)7-9-20/h10,12-14H,4-9,11H2,1-3H3
• InChIKey: HLJPGPUDOPEHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-isopropyl-6-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]pyrimidine
• 别名: 4-isopropyl-6-[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): -1.0175406
• LogD (pH = 7.4): 1.0377328
• Log P: 1.9410951
• 摩尔折射率: 87.8931 cm^3
• 极化性: 33.291264 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3
• 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: -0.74
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3