N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 684743
• 分子式: C19H30N6S
• 平均质量: 374.5467
• 单一同位素质量: 374.22526599
• SMILES: n1c(N2CCC(NC(Cn3cncc3)C(C)(C)C)CC2)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C19H30N6S/c1-19(2,3)16(13-24-12-9-20-14-24)22-15-6-10-25(11-7-15)17-5-8-21-18(23-17)26-4/h5,8-9,12,14-16,22H,6-7,10-11,13H2,1-4H3
• InChIKey: DJRDCSHYQYGQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7298353
• LogD (pH = 7.4): 0.5130627
• Log P: 3.2919962
• 摩尔折射率: 110.0787 cm^3
• 极化性: 41.97473 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.19
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7