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

• ChemBase编号: 448447
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: c1(C(=O)N2CC(CNC(=O)c3ccc(cc3)F)CCC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H26FN5O2/c1-13(2)17-10-18(26-21(23)25-17)20(29)27-9-3-4-14(12-27)11-24-19(28)15-5-7-16(22)8-6-15/h5-8,10,13-14H,3-4,9,11-12H2,1-2H3,(H,24,28)(H2,23,25,26)
• InChIKey: OIGXAAJNLGBKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-amino-6-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-{[1-(2-amino-6-isopropylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• 别名: N-({1-[(2-amino-6-isopropyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.744695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4869251
• LogD (pH = 7.4): 2.487383
• Log P: 2.4873888
• 摩尔折射率: 110.0931 cm^3
• 极化性: 40.427567 Å^3
• 极化表面积: 101.21 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: 1.67
• LOG S: -4.89
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4