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

• ChemBase编号: 677948
• 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)NCCN1CCCCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCN1CCCCC1
• InChI: InChI=1S/C17H29N5O2S/c1-25(23,24)15-13-20-17(19-8-11-22-9-3-2-4-10-22)21-16(15)14-6-5-7-18-12-14/h13-14,18H,2-12H2,1H3,(H,19,20,21)
• InChIKey: BNUXBWPWJFAWQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.054504
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.1857467
• LogD (pH = 7.4): -1.6840619
• Log P: 0.30147433
• 摩尔折射率: 101.8959 cm^3
• 极化性: 39.293537 Å^3
• 极化表面积: 87.22 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: 6
• 质子供体: 2
• Log P: 0.25
• LOG S: -1.08
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6