4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 468368
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(C(=O)c2nc(nc(c2)CC(C)C)N)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H31N5O/c1-14(2)10-19-12-20(26-22(23)25-19)21(28)27-9-5-6-18(13-27)24-17-8-7-15(3)16(4)11-17/h7-8,11-12,14,18,24H,5-6,9-10,13H2,1-4H3,(H2,23,25,26)
• InChIKey: SVFPMIFOOHEMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-{3-[(3,4-dimethylphenyl)amino]piperidine-1-carbonyl}-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-({3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}carbonyl)-6-isobutyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.144058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7636938
• LogD (pH = 7.4): 3.9115865
• Log P: 3.9138384
• 摩尔折射率: 115.8129 cm^3
• 极化性: 42.548138 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: 3.85
• LOG S: -5.6
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4