4-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 764735
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(C(=O)N2CC(Nc3ccc(F)cc3)CCC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1cc(nc(n1)N)C(C)C
• InChI: InChI=1S/C19H24FN5O/c1-12(2)16-10-17(24-19(21)23-16)18(26)25-9-3-4-15(11-25)22-14-7-5-13(20)6-8-14/h5-8,10,12,15,22H,3-4,9,11H2,1-2H3,(H2,21,23,24)
• InChIKey: FDJRNYXQWLDODD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{3-[(4-fluorophenyl)amino]piperidine-1-carbonyl}-6-isopropylpyrimidin-2-amine
• 别名: 4-({3-[(4-fluorophenyl)amino]-1-piperidinyl}carbonyl)-6-isopropyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.131147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.781814
• LogD (pH = 7.4): 2.8402977
• Log P: 2.841096
• 摩尔折射率: 101.3718 cm^3
• 极化性: 36.86544 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.86
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3