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

• ChemBase编号: 844867
• 分子式: C19H23F2N5O
• 平均质量: 375.4156264
• 单一同位素质量: 375.18706682
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)C(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H23F2N5O/c1-11(2)16-9-17(25-19(22)24-16)18(27)26-7-3-4-13(10-26)23-12-5-6-14(20)15(21)8-12/h5-6,8-9,11,13,23H,3-4,7,10H2,1-2H3,(H2,22,24,25)
• InChIKey: KXQYEMZAUVEBCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{3-[(3,4-difluorophenyl)amino]piperidine-1-carbonyl}-6-isopropylpyrimidin-2-amine
• 别名: 4-({3-[(3,4-difluorophenyl)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): 2.970689
• LogD (pH = 7.4): 2.9836307
• Log P: 2.983798
• 摩尔折射率: 101.5882 cm^3
• 极化性: 36.595104 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: 3.0
• LOG S: -5.19
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3