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

• ChemBase编号: 428773
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: c1(C(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C)C(C)C
• InChI: InChI=1S/C22H31N5O/c1-14(2)16-7-9-17(10-8-16)24-18-6-5-11-27(13-18)21(28)20-12-19(15(3)4)25-22(23)26-20/h7-10,12,14-15,18,24H,5-6,11,13H2,1-4H3,(H2,23,25,26)
• InChIKey: OJEQWKFMLDPLDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-6-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}pyrimidin-2-amine
• 别名: 4-isopropyl-6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-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): 3.8424647
• LogD (pH = 7.4): 3.9419756
• Log P: 3.9434032
• 摩尔折射率: 115.3462 cm^3
• 极化性: 42.623615 Å^3
• 极化表面积: 84.14 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: 3
• 质子供体: 2
• Log P: 3.8
• LOG S: -5.58
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3