4-methyl-6-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 630008
• 分子式: C17H25N5S
• 平均质量: 331.4789
• 单一同位素质量: 331.18306683
• SMILES: n1c(N2CCC(NC(Cc3cscc3)C)CC2)cc(nc1N)C
• Canonical SMILES: CC(Cc1cscc1)NC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H25N5S/c1-12(9-14-5-8-23-11-14)19-15-3-6-22(7-4-15)16-10-13(2)20-17(18)21-16/h5,8,10-12,15,19H,3-4,6-7,9H2,1-2H3,(H2,18,20,21)
• InChIKey: YKTXUGGZAKJZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-{[1-(thiophen-3-yl)propan-2-yl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[1-methyl-2-(3-thienyl)ethyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4760299
• LogD (pH = 7.4): -0.6673683
• Log P: 2.5873766
• 摩尔折射率: 97.7509 cm^3
• 极化性: 36.26828 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.73
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5