2-(3,3-diethylpyrrolidin-1-yl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 614523
• 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(N2CC(CC2)(CC)CC)nc1)C1CNCCC1
• Canonical SMILES: CCC1(CC)CCN(C1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C18H30N4O2S/c1-4-18(5-2)8-10-22(13-18)17-20-12-15(25(3,23)24)16(21-17)14-7-6-9-19-11-14/h12,14,19H,4-11,13H2,1-3H3
• InChIKey: FSVLDKJWFQDHNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diethylpyrrolidin-1-yl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 2-(3,3-diethylpyrrolidin-1-yl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• 别名: 2-(3,3-diethylpyrrolidin-1-yl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.604584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0286735
• LogD (pH = 7.4): 0.22683488
• Log P: 2.1056378
• 摩尔折射率: 101.5823 cm^3
• 极化性: 39.60201 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.19
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5