2-amino-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 403751
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: C(=O)(c1nc(nc(c1)C(C)C)N)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C)C(C)C
• InChI: InChI=1S/C21H28FN5O/c1-14(2)18-11-19(25-21(23)24-18)20(28)26(3)16-8-6-10-27(13-16)12-15-7-4-5-9-17(15)22/h4-5,7,9,11,14,16H,6,8,10,12-13H2,1-3H3,(H2,23,24,25)
• InChIKey: NOVLKAKBDJVPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-6-isopropyl-N-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[1-(2-fluorobenzyl)-3-piperidinyl]-6-isopropyl-N-methyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.131191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5902635
• LogD (pH = 7.4): 3.0903363
• Log P: 3.3097148
• 摩尔折射率: 109.7207 cm^3
• 极化性: 40.909943 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 3.07
• LOG S: -4.22
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4