N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine

• ChemBase编号: 841595
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: n1(nc(cc1C)C)CC(NC1CCN(c2nc(ncc2)SC)CC1)C
• Canonical SMILES: CSc1nccc(n1)N1CCC(CC1)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C18H28N6S/c1-13-11-15(3)24(22-13)12-14(2)20-16-6-9-23(10-7-16)17-5-8-19-18(21-17)25-4/h5,8,11,14,16,20H,6-7,9-10,12H2,1-4H3
• InChIKey: YXZIYZDIDLBOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-4-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-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): -0.8468636
• LogD (pH = 7.4): 0.23037699
• Log P: 2.6800857
• 摩尔折射率: 117.4781 cm^3
• 极化性: 39.96759 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.72
• LOG S: -3.14
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6