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

• ChemBase编号: 436958
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(nc(cc(n1)C)C)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H25N5O/c1-11-9-12(2)18-16(17-11)20-14-5-7-21(8-6-14)10-15(22)19-13-3-4-13/h9,13-14H,3-8,10H2,1-2H3,(H,19,22)(H,17,18,20)
• InChIKey: NEKGVDPQIBROKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.845448
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8738168
• LogD (pH = 7.4): -0.32974464
• Log P: -0.14887263
• 摩尔折射率: 87.5109 cm^3
• 极化性: 32.90514 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.32
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5