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

• ChemBase编号: 738747
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: n1c(N2CCC(CC2)NCCc2nc3c([nH]2)cccc3)ccnc1SC
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N6S/c1-26-19-21-11-7-18(24-19)25-12-8-14(9-13-25)20-10-6-17-22-15-4-2-3-5-16(15)23-17/h2-5,7,11,14,20H,6,8-10,12-13H2,1H3,(H,22,23)
• InChIKey: WPRDQKUJAOXRBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(methylthio)pyrimidin-4-yl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.439458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8303911
• LogD (pH = 7.4): 0.6824275
• Log P: 3.0239086
• 摩尔折射率: 107.8752 cm^3
• 极化性: 42.12487 Å^3
• 极化表面积: 69.73 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: 2.79
• LOG S: -3.26
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6