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

• ChemBase编号: 497675
• 分子式: C22H30FN5O
• 平均质量: 399.5049032
• 单一同位素质量: 399.24343883
• SMILES: C(=O)(c1nc(nc(c1)CC(C)C)N)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N(C1CCCN(C1)Cc1ccccc1F)C)C
• InChI: InChI=1S/C22H30FN5O/c1-15(2)11-17-12-20(26-22(24)25-17)21(29)27(3)18-8-6-10-28(14-18)13-16-7-4-5-9-19(16)23/h4-5,7,9,12,15,18H,6,8,10-11,13-14H2,1-3H3,(H2,24,25,26)
• InChIKey: ITUYFJVWJXMUAX-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-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-N-[1-(2-fluorobenzyl)-3-piperidinyl]-6-isobutyl-N-methyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.144104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7776582
• LogD (pH = 7.4): 3.2784808
• Log P: 3.498316
• 摩尔折射率: 114.2958 cm^3
• 极化性: 42.747944 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: 3.6
• LOG S: -4.44
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5