N-cyclopropyl-2-{4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl}acetamide

• ChemBase编号: 524197
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: c1(ncnc(c1)OC)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: COc1ncnc(c1)NC1CCN(CC1)CC(=O)NC1CC1
• InChI: InChI=1S/C15H23N5O2/c1-22-15-8-13(16-10-17-15)18-12-4-6-20(7-5-12)9-14(21)19-11-2-3-11/h8,10-12H,2-7,9H2,1H3,(H,19,21)(H,16,17,18)
• InChIKey: SCJTUZSCBGUBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl}acetamide
• 别名: N-cyclopropyl-2-{4-[(6-methoxypyrimidin-4-yl)amino]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.8726
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7807394
• LogD (pH = 7.4): -0.25466484
• Log P: -0.0591552
• 摩尔折射率: 85.4721 cm^3
• 极化性: 31.916416 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 1.02
• LOG S: -2.3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6