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

• ChemBase编号: 864338
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCC1(CCC1)CCC)C1CNCCC1
• Canonical SMILES: CCCC1(CCC1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C18H30N4O2S/c1-3-7-18(8-5-9-18)13-21-17-20-12-15(25(2,23)24)16(22-17)14-6-4-10-19-11-14/h12,14,19H,3-11,13H2,1-2H3,(H,20,21,22)
• InChIKey: AQMUAKOHHIAVQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322367
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2100562
• LogD (pH = 7.4): 0.043822654
• Log P: 1.9247478
• 摩尔折射率: 101.8779 cm^3
• 极化性: 39.60243 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.49
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7