2-methyl-4-(3-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 850481
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1CCC(Nc2ncccn2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)Nc1ncccn1
• InChI: InChI=1S/C21H28N4O2/c1-21(2,27)10-7-16-5-3-6-17(15-16)19(26)25-13-8-18(9-14-25)24-20-22-11-4-12-23-20/h3-6,11-12,15,18,27H,7-10,13-14H2,1-2H3,(H,22,23,24)
• InChIKey: ADJJFYNCQAEEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{4-[(pyrimidin-2-yl)amino]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(pyrimidin-2-ylamino)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(2-pyrimidinylamino)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 14.962018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.968963
• LogD (pH = 7.4): 1.9721653
• Log P: 1.9722064
• 摩尔折射率: 108.4838 cm^3
• 极化性: 40.333946 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.98
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6