N-cyclohexyl-3-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}propanamide

• ChemBase编号: 628025
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1c(ncnc1NCCC(=O)NC1CCCCC1)C1CCNCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C18H29N5O/c24-18(23-15-4-2-1-3-5-15)8-11-20-17-12-16(21-13-22-17)14-6-9-19-10-7-14/h12-15,19H,1-11H2,(H,23,24)(H,20,21,22)
• InChIKey: ASKPGMSIARMFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[6-(piperidin-4-yl)pyrimidin-4-yl]amino}propanamide
• 别名: N-cyclohexyl-3-[(6-piperidin-4-ylpyrimidin-4-yl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.305653
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9468688
• LogD (pH = 7.4): -1.1881871
• Log P: 1.2829192
• 摩尔折射率: 96.7698 cm^3
• 极化性: 36.655766 Å^3
• 极化表面积: 78.94 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: 4
• 质子供体: 3
• Log P: 1.51
• LOG S: -2.91
• 极化表面积: 78.94 Å^2
• 可自由旋转的化学键: 6