N-ethyl-5-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 597742
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: C(=O)(N1CCCC1)C1CCN(Cc2cnc(nc2)NCC)CC1
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5O/c1-2-18-17-19-11-14(12-20-17)13-21-9-5-15(6-10-21)16(23)22-7-3-4-8-22/h11-12,15H,2-10,13H2,1H3,(H,18,19,20)
• InChIKey: DTLZEXJKHDYPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5867376
• LogD (pH = 7.4): 0.12560858
• Log P: 0.618822
• 摩尔折射率: 93.6919 cm^3
• 极化性: 34.894684 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.13
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5