N-ethyl-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 654347
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)c2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C16H23N7O/c1-3-17-16-19-10-13(11-20-16)15(24)23-8-6-22(7-9-23)12-14-18-4-5-21(14)2/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,17,19,20)
• InChIKey: HDXNZJJPWQODAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320186
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.98658055
• LogD (pH = 7.4): -0.4137067
• Log P: -0.39393482
• 摩尔折射率: 94.3237 cm^3
• 极化性: 34.397095 Å^3
• 极化表面积: 79.18 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: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.07
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5