2-amino-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 757148
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(F)cccc3)CC2)C)nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C21H28FN5O/c1-15-13-19(25-21(23)24-15)20(28)26(2)14-16-7-10-27(11-8-16)12-9-17-5-3-4-6-18(17)22/h3-6,13,16H,7-12,14H2,1-2H3,(H2,23,24,25)
• InChIKey: MOQGOSGRTBEQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethylpyrimidine-4-carboxamide
• 别名: 2-amino-N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N,6-dimethyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.17848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55557245
• LogD (pH = 7.4): 1.1881436
• Log P: 2.3580515
• 摩尔折射率: 110.3131 cm^3
• 极化性: 40.8399 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -4.06
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6