5-methanesulfonyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 446324
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCC1CCN(CC1)C)C1CNCCC1
• Canonical SMILES: CN1CCC(CC1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H29N5O2S/c1-22-8-5-13(6-9-22)10-19-17-20-12-15(25(2,23)24)16(21-17)14-4-3-7-18-11-14/h12-14,18H,3-11H2,1-2H3,(H,19,20,21)
• InChIKey: LBPBLKTVVVCRJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-[(1-methylpiperidin-4-yl)methyl]-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.430101
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -6.506949
• LogD (pH = 7.4): -3.7681658
• Log P: -0.08012946
• 摩尔折射率: 102.0039 cm^3
• 极化性: 39.293556 Å^3
• 极化表面积: 87.22 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: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -0.61
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5