2-(ethylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 512862
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: c1(C(=O)NCCCN2CCN(CC2)C)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCCN1CCN(CC1)C
• InChI: InChI=1S/C15H26N6O/c1-3-16-15-18-11-13(12-19-15)14(22)17-5-4-6-21-9-7-20(2)8-10-21/h11-12H,3-10H2,1-2H3,(H,17,22)(H,16,18,19)
• InChIKey: NPMSDLCTKCMYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[3-(4-methyl-1-piperazinyl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -3.3039196
• LogD (pH = 7.4): -1.5486693
• Log P: -0.44185224
• 摩尔折射率: 90.5204 cm^3
• 极化性: 33.261433 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.719214
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: -0.91
• LOG S: -1.97
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2