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

• ChemBase编号: 722351
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCN(CC2)C)COC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N[C@H]1COC[C@@H]1N1CCN(CC1)C
• InChI: InChI=1S/C16H26N6O2/c1-3-17-16-18-8-12(9-19-16)15(23)20-13-10-24-11-14(13)22-6-4-21(2)5-7-22/h8-9,13-14H,3-7,10-11H2,1-2H3,(H,20,23)(H,17,18,19)/t13-,14-/m0/s1
• InChIKey: AMAAUMGKCNXDBH-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.768852
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.8698
• LogD (pH = 7.4): -1.1408
• Log P: -0.6007783
• 摩尔折射率: 94.0699 cm^3
• 极化性: 35.08958 Å^3
• 极化表面积: 82.62 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: 6
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.33
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5