1-[2-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 396631
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCCSc1n(ccn1)C
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCCSc1nccn1C
• InChI: InChI=1S/C15H22N6OS/c1-20-10-6-18-15(20)23-11-7-17-14-16-5-2-13(19-14)21-8-3-12(22)4-9-21/h2,5-6,10,12,22H,3-4,7-9,11H2,1H3,(H,16,17,19)
• InChIKey: VRVXDPSSMWUXQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-({2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-({2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.038675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24210852
• LogD (pH = 7.4): 1.0060434
• Log P: 1.1815692
• 摩尔折射率: 95.7044 cm^3
• 极化性: 34.855713 Å^3
• 极化表面积: 79.1 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: 1.35
• LOG S: -2.79
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6